methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate

C19H27N3O3S3 — CID 134132168

IUPACmethyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
SMILESCS/C(=N\CCSCc1ccc(CN(C)C)o1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27N3O3S3/c1-15-5-9-18(10-6-15)28(23,24)21-19(26-4)20-11-12-27-14-17-8-7-16(25-17)13-22(2)3/h5-10H,11-14H2,1-4H3,(H,20,21)
InChIKeyVAFHYMWCORIRPP-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.58
Rot. Bonds9

About methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate

methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate (PubChem CID 134132168) has the molecular formula C19H27N3O3S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
PubChem CID134132168
Molecular FormulaC19H27N3O3S3
Molecular Weight441.64 g/mol
Exact Mass441.12
IUPAC Namemethyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
SMILESCS/C(=N\CCSCc1ccc(CN(C)C)o1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27N3O3S3/c1-15-5-9-18(10-6-15)28(23,24)21-19(26-4)20-11-12-27-14-17-8-7-16(25-17)13-22(2)3/h5-10H,11-14H2,1-4H3,(H,20,21)
InChIKeyVAFHYMWCORIRPP-UHFFFAOYSA-N
XLogP3.58
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate with MolForge

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Related Compounds

methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
CID 134123429
phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate
CID 19847900
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
methyl N'-[[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-yl]methyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
CID 10322215
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
CID 20570913
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
CID 23452155
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 70573771

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate?
The IUPAC name of methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate (CID 134132168) is methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate is CS/C(=N\CCSCc1ccc(CN(C)C)o1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate?
The InChIKey is VAFHYMWCORIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S3/c1-15-5-9-18(10-6-15)28(23,24)21-19(26-4)20-11-12-27-14-17-8-7-16(25-17)13-22(2)3/h5-10H,11-14H2,1-4H3,(H,20,21).
What are the key properties of methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate?
methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate has a molecular weight of 441.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate is sourced from PubChem (CID 134132168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).