3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide

C17H17ClN2S — CID 63088319

IUPAC3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c18-15-10-13(17(19)21)6-7-16(15)20-9-8-14(11-20)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H2,19,21)
InChIKeyZKKAYOKGUJRONH-UHFFFAOYSA-N
MW316.86 g/mol
LogP3.97
Rot. Bonds3

About 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide

3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 63088319) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID63088319
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C17H17ClN2S/c18-15-10-13(17(19)21)6-7-16(15)20-9-8-14(11-20)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H2,19,21)
InChIKeyZKKAYOKGUJRONH-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 53.97
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-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide (CID 63088319) is 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC(c3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ZKKAYOKGUJRONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-15-10-13(17(19)21)6-7-16(15)20-9-8-14(11-20)12-4-2-1-3-5-12/h1-7,10,14H,8-9,11H2,(H2,19,21).
What are the key properties of 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide?
3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 316.86 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63088319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).