1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea

C17H20N4S3 — CID 9093461

IUPAC1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESS=C(NCCSc1ccccc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N4S3/c22-16(18-11-12-24-15-9-5-2-6-10-15)20-21-17(23)19-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyYNSHLWSSKDVRPG-UHFFFAOYSA-N
MW376.58 g/mol
LogP2.82
Rot. Bonds6

About 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea

1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (PubChem CID 9093461) has the molecular formula C17H20N4S3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
PubChem CID9093461
Molecular FormulaC17H20N4S3
Molecular Weight376.58 g/mol
Exact Mass376.09
IUPAC Name1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESS=C(NCCSc1ccccc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N4S3/c22-16(18-11-12-24-15-9-5-2-6-10-15)20-21-17(23)19-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyYNSHLWSSKDVRPG-UHFFFAOYSA-N
XLogP2.82
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-benzyl-3-propylthiourea
CID 12725927
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076917

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (CID 9093461) is 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea is S=C(NCCSc1ccccc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The InChIKey is YNSHLWSSKDVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S3/c22-16(18-11-12-24-15-9-5-2-6-10-15)20-21-17(23)19-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea has a molecular weight of 376.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 9093461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).