2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide

C16H21ClN2S — CID 62948305

IUPAC2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC2C2CCCC2)cc1Cl
InChIInChI=1S/C16H21ClN2S/c17-14-10-12(7-8-13(14)16(18)20)19-9-3-6-15(19)11-4-1-2-5-11/h7-8,10-11,15H,1-6,9H2,(H2,18,20)
InChIKeyKIAOLMOMNJIJPE-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.13
Rot. Bonds3

About 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide

2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 62948305) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID62948305
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC2C2CCCC2)cc1Cl
InChIInChI=1S/C16H21ClN2S/c17-14-10-12(7-8-13(14)16(18)20)19-9-3-6-15(19)11-4-1-2-5-11/h7-8,10-11,15H,1-6,9H2,(H2,18,20)
InChIKeyKIAOLMOMNJIJPE-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.13
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 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide (CID 62948305) is 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCC2C2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is KIAOLMOMNJIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c17-14-10-12(7-8-13(14)16(18)20)19-9-3-6-15(19)11-4-1-2-5-11/h7-8,10-11,15H,1-6,9H2,(H2,18,20).
What are the key properties of 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide?
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 308.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62948305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).