[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide

C16H20BrN5S3 — CID 62706347

IUPAC[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccccc1Sc1ccc(N)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H19N5S3.BrH/c17-12-5-6-14(11(7-12)9-23-16(20)21)24-13-4-2-1-3-10(13)8-22-15(18)19;/h1-7H,8-9,17H2,(H3,18,19)(H3,20,21);1H
InChIKeySYBAOGDJMZYOHH-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.25
Rot. Bonds6

About [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide

[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 62706347) has the molecular formula C16H20BrN5S3 and a molecular weight of 458.48 g/mol. Its IUPAC name is [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide
PubChem CID62706347
Molecular FormulaC16H20BrN5S3
Molecular Weight458.48 g/mol
Exact Mass457.01
IUPAC Name[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccccc1Sc1ccc(N)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H19N5S3.BrH/c17-12-5-6-14(11(7-12)9-23-16(20)21)24-13-4-2-1-3-10(13)8-22-15(18)19;/h1-7H,8-9,17H2,(H3,18,19)(H3,20,21);1H
InChIKeySYBAOGDJMZYOHH-UHFFFAOYSA-N
XLogP4.25
TPSA125.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide (CID 62706347) is [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccccc1Sc1ccc(N)cc1CS/C(N)=N/[H].
What is the InChIKey of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is SYBAOGDJMZYOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S3.BrH/c17-12-5-6-14(11(7-12)9-23-16(20)21)24-13-4-2-1-3-10(13)8-22-15(18)19;/h1-7H,8-9,17H2,(H3,18,19)(H3,20,21);1H.
What are the key properties of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide?
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 458.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 62706347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).