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

C19H18ClN3O2S — CID 17196594

IUPAC2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C19H18ClN3O2S/c20-16-6-2-1-5-15(16)17(24)22-19(26)21-14-9-7-13(8-10-14)18(25)23-11-3-4-12-23/h1-2,5-10H,3-4,11-12H2,(H2,21,22,24,26)
InChIKeyWSJKSEMNLITADG-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.70
Rot. Bonds3

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

2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17196594) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17196594
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C19H18ClN3O2S/c20-16-6-2-1-5-15(16)17(24)22-19(26)21-14-9-7-13(8-10-14)18(25)23-11-3-4-12-23/h1-2,5-10H,3-4,11-12H2,(H2,21,22,24,26)
InChIKeyWSJKSEMNLITADG-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.70
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-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17196594) is 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WSJKSEMNLITADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-16-6-2-1-5-15(16)17(24)22-19(26)21-14-9-7-13(8-10-14)18(25)23-11-3-4-12-23/h1-2,5-10H,3-4,11-12H2,(H2,21,22,24,26).
What are the key properties of 2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 387.89 g/mol, XLogP of 3.70, 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-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17196594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).