3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea

C18H21ClN2S2 — CID 3600301

IUPAC3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C18H21ClN2S2/c1-13-8-9-14(19)11-17(13)20-18(22)21(15-5-2-3-6-15)12-16-7-4-10-23-16/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,20,22)
InChIKeyCJGAHDGWPONGMN-UHFFFAOYSA-N
MW364.97 g/mol
LogP5.85
Rot. Bonds4

About 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea

3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3600301) has the molecular formula C18H21ClN2S2 and a molecular weight of 364.97 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3600301
Molecular FormulaC18H21ClN2S2
Molecular Weight364.97 g/mol
Exact Mass364.08
IUPAC Name3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C18H21ClN2S2/c1-13-8-9-14(19)11-17(13)20-18(22)21(15-5-2-3-6-15)12-16-7-4-10-23-16/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,20,22)
InChIKeyCJGAHDGWPONGMN-UHFFFAOYSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.97
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea (CID 3600301) is 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is CJGAHDGWPONGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S2/c1-13-8-9-14(19)11-17(13)20-18(22)21(15-5-2-3-6-15)12-16-7-4-10-23-16/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,20,22).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea?
3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 364.97 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-cyclopentyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3600301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).