[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride

C48H63Cl2N11O3S4 — CID 167624096

IUPAC[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
SMILESCOc1ccc(CN)cc1.COc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(OC)cc4)CN3)NC2)cc1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C30H36N6O2S2.C10H14N4S2.C8H11NO.2ClH/c1-37-27-11-7-23(8-12-27)15-35-19-31-29(32-20-35)39-17-25-5-3-4-6-26(25)18-40-30-33-21-36(22-34-30)16-24-9-13-28(38-2)14-10-24;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-10-8-4-2-7(6-9)3-5-8;;/h3-14H,15-22H2,1-2H3,(H,31,32)(H,33,34);1-4H,5-6H2,(H3,11,12)(H3,13,14);2-5H,6,9H2,1H3;2*1H
InChIKeyGMWOHCJXWJGUJT-UHFFFAOYSA-N
MW1041.28 g/mol
LogP8.86
Rot. Bonds16

About [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride (PubChem CID 167624096) has the molecular formula C48H63Cl2N11O3S4 and a molecular weight of 1041.28 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride.

Molecular Properties

Compound Name[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
PubChem CID167624096
Molecular FormulaC48H63Cl2N11O3S4
Molecular Weight1041.28 g/mol
Exact Mass1039.34
IUPAC Name[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
SMILESCOc1ccc(CN)cc1.COc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(OC)cc4)CN3)NC2)cc1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C30H36N6O2S2.C10H14N4S2.C8H11NO.2ClH/c1-37-27-11-7-23(8-12-27)15-35-19-31-29(32-20-35)39-17-25-5-3-4-6-26(25)18-40-30-33-21-36(22-34-30)16-24-9-13-28(38-2)14-10-24;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-10-8-4-2-7(6-9)3-5-8;;/h3-14H,15-22H2,1-2H3,(H,31,32)(H,33,34);1-4H,5-6H2,(H3,11,12)(H3,13,14);2-5H,6,9H2,1H3;2*1H
InChIKeyGMWOHCJXWJGUJT-UHFFFAOYSA-N
XLogP8.86
TPSA208.71 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.28
LogP ≤ 58.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride
CID 158333355
3-[2-(2,5-dimethylphenyl)ethyl]-6-[[2-[[3-[2-(2,5-dimethylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dimethylphenyl)ethyl]-6-[[2-[[3-[2-(3,4-dimethylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 167598940
[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(4-methylphenyl)ethanamine;dihydrobromide
CID 157190049
3-(2-phenylethyl)-6-[[2-[[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560582
[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 167601838
6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2824029
6-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129275084
6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine
CID 7211982
[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methanamine
CID 19627364
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate
CID 158519073
[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
CID 138574591

Frequently Asked Questions

What is the IUPAC name of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?
The IUPAC name of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride (CID 167624096) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride.
What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?
The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride is COc1ccc(CN)cc1.COc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(OC)cc4)CN3)NC2)cc1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].
What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?
The InChIKey is GMWOHCJXWJGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2S2.C10H14N4S2.C8H11NO.2ClH/c1-37-27-11-7-23(8-12-27)15-35-19-31-29(32-20-35)39-17-25-5-3-4-6-26(25)18-40-30-33-21-36(22-34-30)16-24-9-13-28(38-2)14-10-24;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-10-8-4-2-7(6-9)3-5-8;;/h3-14H,15-22H2,1-2H3,(H,31,32)(H,33,34);1-4H,5-6H2,(H3,11,12)(H3,13,14);2-5H,6,9H2,1H3;2*1H.
What are the key properties of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?
[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride has a molecular weight of 1041.28 g/mol, XLogP of 8.86, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride is sourced from PubChem (CID 167624096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).