[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate

C20H20N4S3 — CID 59497830

IUPAC[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1sc(CS/C(N)=N/[H])c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H20N4S3/c21-19(22)25-11-15-17(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)16(27-15)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24)
InChIKeyLIUIDQKAOHSGCV-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.34
Rot. Bonds6

About [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate

[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate (PubChem CID 59497830) has the molecular formula C20H20N4S3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate
PubChem CID59497830
Molecular FormulaC20H20N4S3
Molecular Weight412.61 g/mol
Exact Mass412.09
IUPAC Name[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1sc(CS/C(N)=N/[H])c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H20N4S3/c21-19(22)25-11-15-17(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)16(27-15)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24)
InChIKeyLIUIDQKAOHSGCV-UHFFFAOYSA-N
XLogP5.34
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.34
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

benzyl carbamimidothioate;hydron;iodide
CID 174804173
diphenylphosphorylmethyl carbamimidothioate;hydrochloride
CID 16682079
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[5-(hydroxymethyl)-3,4-diphenylthiophen-2-yl]methanol
CID 13177160
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
ethylbenzene;ethyl carbamimidothioate
CID 142078509
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630

Frequently Asked Questions

What is the IUPAC name of [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate?
The IUPAC name of [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate (CID 59497830) is [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate?
The canonical SMILES for [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1sc(CS/C(N)=N/[H])c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate?
The InChIKey is LIUIDQKAOHSGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S3/c21-19(22)25-11-15-17(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)16(27-15)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24).
What are the key properties of [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate?
[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate has a molecular weight of 412.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 59497830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).