4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C19H18ClN3O2S — CID 26161998

IUPAC4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c20-15-8-6-13(7-9-15)17(24)22-19(26)21-16-5-3-4-14(12-16)18(25)23-10-1-2-11-23/h3-9,12H,1-2,10-11H2,(H2,21,22,24,26)
InChIKeyZJVMLKHYGSHXQJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.70
Rot. Bonds3

About 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26161998) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26161998
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c20-15-8-6-13(7-9-15)17(24)22-19(26)21-16-5-3-4-14(12-16)18(25)23-10-1-2-11-23/h3-9,12H,1-2,10-11H2,(H2,21,22,24,26)
InChIKeyZJVMLKHYGSHXQJ-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-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846
3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 26159993
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26161998) is 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZJVMLKHYGSHXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-15-8-6-13(7-9-15)17(24)22-19(26)21-16-5-3-4-14(12-16)18(25)23-10-1-2-11-23/h3-9,12H,1-2,10-11H2,(H2,21,22,24,26).
What are the key properties of 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[3-(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 4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26161998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).