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

C15H22N4S3 — CID 9094657

IUPAC1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESS=C(NCCSc1ccccc1)NNC(=S)NC1CCCC1
InChIInChI=1S/C15H22N4S3/c20-14(16-10-11-22-13-8-2-1-3-9-13)18-19-15(21)17-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyFEOWYFPDRPYMQY-UHFFFAOYSA-N
MW354.57 g/mol
LogP2.56
Rot. Bonds5

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

1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (PubChem CID 9094657) has the molecular formula C15H22N4S3 and a molecular weight of 354.57 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
PubChem CID9094657
Molecular FormulaC15H22N4S3
Molecular Weight354.57 g/mol
Exact Mass354.10
IUPAC Name1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESS=C(NCCSc1ccccc1)NNC(=S)NC1CCCC1
InChIInChI=1S/C15H22N4S3/c20-14(16-10-11-22-13-8-2-1-3-9-13)18-19-15(21)17-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyFEOWYFPDRPYMQY-UHFFFAOYSA-N
XLogP2.56
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 52.56
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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-[2-(4-bromophenyl)sulfanylethyl]-3-cyclopropylthiourea
CID 8769266
1-cyclopentyl-3-(3,3-diphenylpropyl)thiourea
CID 892266
N-cyclopentyl-2-(2-phenylsulfanylethylamino)acetamide
CID 60661799
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
CID 18282704
1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
CID 8559793
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (CID 9094657) is 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea is S=C(NCCSc1ccccc1)NNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The InChIKey is FEOWYFPDRPYMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S3/c20-14(16-10-11-22-13-8-2-1-3-9-13)18-19-15(21)17-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea has a molecular weight of 354.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 9094657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).