2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C21H22ClN3O2S — CID 17179770

IUPAC2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-14-10-12-25(13-11-14)20(27)15-6-8-16(9-7-15)23-21(28)24-19(26)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H2,23,24,26,28)
InChIKeyUSSBRFUXGBCZCE-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17179770) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17179770
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-14-10-12-25(13-11-14)20(27)15-6-8-16(9-7-15)23-21(28)24-19(26)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H2,23,24,26,28)
InChIKeyUSSBRFUXGBCZCE-UHFFFAOYSA-N
XLogP4.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.34
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

2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
2-chloro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17179593
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17179770) is 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is USSBRFUXGBCZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14-10-12-25(13-11-14)20(27)15-6-8-16(9-7-15)23-21(28)24-19(26)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3,(H2,23,24,26,28).
What are the key properties of 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 415.95 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17179770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).