4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide

C16H24N2S — CID 114481702

IUPAC4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2S/c1-11-6-12(2)9-18(8-11)10-15-5-4-14(16(17)19)7-13(15)3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H2,17,19)
InChIKeyOFIORWXTJYVVCJ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.11
Rot. Bonds3

About 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide

4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481702) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481702
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CC(C)CC(C)C1
InChIInChI=1S/C16H24N2S/c1-11-6-12(2)9-18(8-11)10-15-5-4-14(16(17)19)7-13(15)3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H2,17,19)
InChIKeyOFIORWXTJYVVCJ-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 114482094
4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483161

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114481702) is 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CC(C)CC(C)C1.
What is the InChIKey of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is OFIORWXTJYVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11-6-12(2)9-18(8-11)10-15-5-4-14(16(17)19)7-13(15)3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H2,17,19).
What are the key properties of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).