[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate

C10H12Cl2N4S2 — CID 142560644

IUPAC[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
InChIInChI=1S/C10H12Cl2N4S2/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16/h1-2H,3-4H2,(H3,13,14)(H3,15,16)
InChIKeyCJZSVMHZXDOJAQ-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.25
Rot. Bonds4

About [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate (PubChem CID 142560644) has the molecular formula C10H12Cl2N4S2 and a molecular weight of 323.27 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
PubChem CID142560644
Molecular FormulaC10H12Cl2N4S2
Molecular Weight323.27 g/mol
Exact Mass321.99
IUPAC Name[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
InChIInChI=1S/C10H12Cl2N4S2/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16/h1-2H,3-4H2,(H3,13,14)(H3,15,16)
InChIKeyCJZSVMHZXDOJAQ-UHFFFAOYSA-N
XLogP3.25
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide
CID 158432737
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
CID 155019877
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
CID 173106885
benzyl carbamimidothioate;hydron;iodide
CID 174804173

Frequently Asked Questions

What is the IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate?
The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate (CID 142560644) is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate?
The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H].
What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate?
The InChIKey is CJZSVMHZXDOJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4S2/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16/h1-2H,3-4H2,(H3,13,14)(H3,15,16).
What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate?
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate has a molecular weight of 323.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate is sourced from PubChem (CID 142560644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).