2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C21H25N3OS — CID 3890759

IUPAC2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCC(C)CC1
InChIInChI=1S/C21H25N3OS/c1-15-11-13-24(14-12-15)19-10-6-5-9-18(19)22-21(26)23-20(25)17-8-4-3-7-16(17)2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,25,26)
InChIKeyDTBMGRUUOJUBLU-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.36
Rot. Bonds3

About 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3890759) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3890759
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCC(C)CC1
InChIInChI=1S/C21H25N3OS/c1-15-11-13-24(14-12-15)19-10-6-5-9-18(19)22-21(26)23-20(25)17-8-4-3-7-16(17)2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,25,26)
InChIKeyDTBMGRUUOJUBLU-UHFFFAOYSA-N
XLogP4.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.36
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

3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
N-[4-amino-2-chloro-5-(4-methylpiperidin-1-yl)phenyl]-2-methylbenzamide
CID 50881063
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
N-[1,4-dimethyl-7-(4-methylpiperidin-1-yl)-2,3-dioxoquinoxalin-6-yl]-2-methylbenzamide
CID 50792225
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3478464
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
5-bromo-N-[2-(4-methylpiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 4006206
2,5-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4003180
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
2-methyl-N-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 46526099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 3890759) is 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCC(C)CC1.
What is the InChIKey of 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is DTBMGRUUOJUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-11-13-24(14-12-15)19-10-6-5-9-18(19)22-21(26)23-20(25)17-8-4-3-7-16(17)2/h3-10,15H,11-14H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3890759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).