3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide

C15H21ClN2S — CID 102666268

IUPAC3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCCN(Cc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C15H21ClN2S/c1-15(2)6-3-7-18(10-15)9-12-5-4-11(14(17)19)8-13(12)16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,17,19)
InChIKeyYTNJAWGMIKFRJE-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.60
Rot. Bonds3

About 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide

3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 102666268) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID102666268
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCCN(Cc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C15H21ClN2S/c1-15(2)6-3-7-18(10-15)9-12-5-4-11(14(17)19)8-13(12)16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,17,19)
InChIKeyYTNJAWGMIKFRJE-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.60
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

3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
1-[(4-bromo-2-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964607
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 102666268) is 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1(C)CCCN(Cc2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is YTNJAWGMIKFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-15(2)6-3-7-18(10-15)9-12-5-4-11(14(17)19)8-13(12)16/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,17,19).
What are the key properties of 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).