1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea

C13H18N2S2 — CID 116507255

IUPAC1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NC2CCCC2)c1
InChIInChI=1S/C13H18N2S2/c1-17-12-8-4-7-11(9-12)15-13(16)14-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,14,15,16)
InChIKeyATOLSAXDAJRYMB-UHFFFAOYSA-N
MW266.44 g/mol
LogP3.64
Rot. Bonds3

About 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea

1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 116507255) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
PubChem CID116507255
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NC2CCCC2)c1
InChIInChI=1S/C13H18N2S2/c1-17-12-8-4-7-11(9-12)15-13(16)14-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,14,15,16)
InChIKeyATOLSAXDAJRYMB-UHFFFAOYSA-N
XLogP3.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-cycloheptyl-3-phenylthiourea
CID 4085620
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea (CID 116507255) is 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)NC2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is ATOLSAXDAJRYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-17-12-8-4-7-11(9-12)15-13(16)14-10-5-2-3-6-10/h4,7-10H,2-3,5-6H2,1H3,(H2,14,15,16).
What are the key properties of 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea?
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 266.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 116507255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).