3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide

C12H15ClN2S — CID 63086947

IUPAC3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-8-3-2-6-15(8)11-5-4-9(12(14)16)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H2,14,16)
InChIKeyLYODBNFCLLRLNN-UHFFFAOYSA-N
MW254.79 g/mol
LogP2.96
Rot. Bonds2

About 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide

3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 63086947) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID63086947
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-8-3-2-6-15(8)11-5-4-9(12(14)16)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H2,14,16)
InChIKeyLYODBNFCLLRLNN-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40787638
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
1-[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]ethanamine
CID 62909542
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
(2R)-1-(4-bromo-2-chlorophenyl)-2-methylpiperidine
CID 97103063
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 62123242
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 63086947) is 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide is CC1CCCN1c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is LYODBNFCLLRLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-8-3-2-6-15(8)11-5-4-9(12(14)16)7-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H2,14,16).
What are the key properties of 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63086947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).