3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C21H24ClN3O2S — CID 3942245

IUPAC3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-14-9-11-25(12-10-14)18-6-4-3-5-17(18)23-21(28)24-20(26)15-7-8-19(27-2)16(22)13-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,28)
InChIKeyAJDRRKLRFQSFIR-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.71
Rot. Bonds4

About 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3942245) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3942245
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-14-9-11-25(12-10-14)18-6-4-3-5-17(18)23-21(28)24-20(26)15-7-8-19(27-2)16(22)13-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,28)
InChIKeyAJDRRKLRFQSFIR-UHFFFAOYSA-N
XLogP4.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-4-methoxybenzamide
CID 3161434
5-chloro-2-methoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 2953935
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3890759
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688171
3-bromo-4-ethoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4201717
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 3942245) is 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is AJDRRKLRFQSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14-9-11-25(12-10-14)18-6-4-3-5-17(18)23-21(28)24-20(26)15-7-8-19(27-2)16(22)13-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,28).
What are the key properties of 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 417.96 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3942245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).