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

C16H24N2S — CID 114481917

IUPAC4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2S/c1-12-10-13(15(17)19)4-5-14(12)11-18-8-6-16(2,3)7-9-18/h4-5,10H,6-9,11H2,1-3H3,(H2,17,19)
InChIKeyPJWDDDDDOYOYGF-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.25
Rot. Bonds3

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

4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481917) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481917
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2S/c1-12-10-13(15(17)19)4-5-14(12)11-18-8-6-16(2,3)7-9-18/h4-5,10H,6-9,11H2,1-3H3,(H2,17,19)
InChIKeyPJWDDDDDOYOYGF-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482998
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 114482094

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114481917) is 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CCC(C)(C)CC1.
What is the InChIKey of 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is PJWDDDDDOYOYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-10-13(15(17)19)4-5-14(12)11-18-8-6-16(2,3)7-9-18/h4-5,10H,6-9,11H2,1-3H3,(H2,17,19).
What are the key properties of 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).