4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide

C20H25N3S — CID 113259599

IUPAC4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCCN(Cc3ccccc3)C2)ccc1C(N)=S
InChIInChI=1S/C20H25N3S/c1-15-12-17(9-10-19(15)20(21)24)22-18-8-5-11-23(14-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,22H,5,8,11,13-14H2,1H3,(H2,21,24)
InChIKeyLPSFKAPBWGUJIQ-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.71
Rot. Bonds5

About 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide

4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide (PubChem CID 113259599) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
PubChem CID113259599
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC2CCCN(Cc3ccccc3)C2)ccc1C(N)=S
InChIInChI=1S/C20H25N3S/c1-15-12-17(9-10-19(15)20(21)24)22-18-8-5-11-23(14-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,22H,5,8,11,13-14H2,1H3,(H2,21,24)
InChIKeyLPSFKAPBWGUJIQ-UHFFFAOYSA-N
XLogP3.71
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
(3S)-1-benzyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490442
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345
1-(1-benzylpiperidin-3-yl)-2-methylguanidine;hydroiodide
CID 84583445
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
N-(1-benzylpiperidin-3-yl)-2-methylpyridin-3-amine
CID 79042917

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide (CID 113259599) is 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide is Cc1cc(NC2CCCN(Cc3ccccc3)C2)ccc1C(N)=S.
What is the InChIKey of 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is LPSFKAPBWGUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-15-12-17(9-10-19(15)20(21)24)22-18-8-5-11-23(14-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,22H,5,8,11,13-14H2,1H3,(H2,21,24).
What are the key properties of 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide?
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 339.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 113259599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).