[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate

C17H18N4OS2 — CID 25071198

IUPAC[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1C(=O)c1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C17H18N4OS2/c18-16(19)23-9-11-5-1-3-7-13(11)15(22)14-8-4-2-6-12(14)10-24-17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyNONDOVCWISGVGK-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.17
Rot. Bonds6

About [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate

[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate (PubChem CID 25071198) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
PubChem CID25071198
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1C(=O)c1ccccc1CS/C(N)=N/[H]
InChIInChI=1S/C17H18N4OS2/c18-16(19)23-9-11-5-1-3-7-13(11)15(22)14-8-4-2-6-12(14)10-24-17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyNONDOVCWISGVGK-UHFFFAOYSA-N
XLogP3.17
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
CID 25074301
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 89221158

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate?
The IUPAC name of [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate (CID 25071198) is [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccccc1C(=O)c1ccccc1CS/C(N)=N/[H].
What is the InChIKey of [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate?
The InChIKey is NONDOVCWISGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c18-16(19)23-9-11-5-1-3-7-13(11)15(22)14-8-4-2-6-12(14)10-24-17(20)21/h1-8H,9-10H2,(H3,18,19)(H3,20,21).
What are the key properties of [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate?
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate has a molecular weight of 358.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 25071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).