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

C16H19N5S3 — CID 25069583

IUPAC[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Sc1ccc(N)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H19N5S3/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)
InChIKeyQHFIEZHJPCSFSO-UHFFFAOYSA-N
MW377.56 g/mol
LogP3.67
Rot. Bonds6

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

[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate (PubChem CID 25069583) has the molecular formula C16H19N5S3 and a molecular weight of 377.56 g/mol. Its IUPAC name is [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
PubChem CID25069583
Molecular FormulaC16H19N5S3
Molecular Weight377.56 g/mol
Exact Mass377.08
IUPAC Name[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Sc1ccc(N)cc1CS/C(N)=N/[H]
InChIInChI=1S/C16H19N5S3/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)
InChIKeyQHFIEZHJPCSFSO-UHFFFAOYSA-N
XLogP3.67
TPSA125.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.67
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'}

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Related Compounds

[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
CID 25074301
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
CID 173106885
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
CID 69238113
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
CID 155019877
4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
CID 25071816

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate?
The IUPAC name of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate (CID 25069583) is [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate is [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?
The InChIKey is QHFIEZHJPCSFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S3/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).
What are the key properties of [2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate?
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate has a molecular weight of 377.56 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 25069583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).