2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide

C20H20ClN3O2S — CID 26162077

IUPAC2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-8-6-14(7-9-16)12-18(25)23-20(27)22-17-5-3-4-15(13-17)19(26)24-10-1-2-11-24/h3-9,13H,1-2,10-12H2,(H2,22,23,25,27)
InChIKeyWLWUURYHFZWXKB-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide (PubChem CID 26162077) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
PubChem CID26162077
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-8-6-14(7-9-16)12-18(25)23-20(27)22-17-5-3-4-15(13-17)19(26)24-10-1-2-11-24/h3-9,13H,1-2,10-12H2,(H2,22,23,25,27)
InChIKeyWLWUURYHFZWXKB-UHFFFAOYSA-N
XLogP3.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.63
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

4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
CID 26160978
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
CID 54841635
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide (CID 26162077) is 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The InChIKey is WLWUURYHFZWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-8-6-14(7-9-16)12-18(25)23-20(27)22-17-5-3-4-15(13-17)19(26)24-10-1-2-11-24/h3-9,13H,1-2,10-12H2,(H2,22,23,25,27).
What are the key properties of 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide has a molecular weight of 401.92 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 26162077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).