2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide

C20H21Cl2N3OS — CID 2219034

IUPAC2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3OS/c1-13-8-9-14(16(22)12-13)19(26)24-20(27)23-17-7-5-6-15(21)18(17)25-10-3-2-4-11-25/h5-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27)
InChIKeyQNQOIYCGIBBQFW-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.42
Rot. Bonds3

About 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide

2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 2219034) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID2219034
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3OS/c1-13-8-9-14(16(22)12-13)19(26)24-20(27)23-17-7-5-6-15(21)18(17)25-10-3-2-4-11-25/h5-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27)
InChIKeyQNQOIYCGIBBQFW-UHFFFAOYSA-N
XLogP5.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.42
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

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
CID 952476
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17129140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide (CID 2219034) is 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is QNQOIYCGIBBQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-13-8-9-14(16(22)12-13)19(26)24-20(27)23-17-7-5-6-15(21)18(17)25-10-3-2-4-11-25/h5-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27).
What are the key properties of 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide?
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 422.38 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 2219034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).