3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C20H20Cl3N3OS — CID 17110231

IUPAC3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C20H20Cl3N3OS/c1-12-6-8-26(9-7-12)18-5-3-14(11-17(18)23)24-20(28)25-19(27)13-2-4-15(21)16(22)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25,27,28)
InChIKeyTZSZUFCNDZSEKU-UHFFFAOYSA-N
MW456.83 g/mol
LogP6.01
Rot. Bonds3

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

3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17110231) has the molecular formula C20H20Cl3N3OS and a molecular weight of 456.83 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17110231
Molecular FormulaC20H20Cl3N3OS
Molecular Weight456.83 g/mol
Exact Mass455.04
IUPAC Name3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C20H20Cl3N3OS/c1-12-6-8-26(9-7-12)18-5-3-14(11-17(18)23)24-20(28)25-19(27)13-2-4-15(21)16(22)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25,27,28)
InChIKeyTZSZUFCNDZSEKU-UHFFFAOYSA-N
XLogP6.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17110249
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 17110231) is 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1.
What is the InChIKey of 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is TZSZUFCNDZSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3OS/c1-12-6-8-26(9-7-12)18-5-3-14(11-17(18)23)24-20(28)25-19(27)13-2-4-15(21)16(22)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25,27,28).
What are the key properties of 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 456.83 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17110231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).