N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide

C15H20ClN3OS — CID 2227708

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C15H20ClN3OS/c1-2-6-13(20)18-15(21)17-12-8-5-7-11(16)14(12)19-9-3-4-10-19/h5,7-8H,2-4,6,9-10H2,1H3,(H2,17,18,20,21)
InChIKeyAOWRQRVBAUXZMU-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.55
Rot. Bonds4

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide (PubChem CID 2227708) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
PubChem CID2227708
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C15H20ClN3OS/c1-2-6-13(20)18-15(21)17-12-8-5-7-11(16)14(12)19-9-3-4-10-19/h5,7-8H,2-4,6,9-10H2,1H3,(H2,17,18,20,21)
InChIKeyAOWRQRVBAUXZMU-UHFFFAOYSA-N
XLogP3.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.55
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

5-chloro-1-ethyl-1H-benzimidazole-2-thiol
CID 2744238
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 935215
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
CID 951014
1-(3-Chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2239323
5-chloro-1-propyl-1H-1,3-benzodiazole-2-thiol
CID 4868379
N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 935027
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
1-(2-Chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2349778
2-Pyrrolidinone, 5-(4-(2-chlorophenyl)-1-piperazinyl)-
CID 3021859
2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 889334
N-[[3-chloro-4-(1-piperidinyl)anilino]-sulfanylidenemethyl]hexanamide
CID 1718168
N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 2219038

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide (CID 2227708) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The InChIKey is AOWRQRVBAUXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-2-6-13(20)18-15(21)17-12-8-5-7-11(16)14(12)19-9-3-4-10-19/h5,7-8H,2-4,6,9-10H2,1H3,(H2,17,18,20,21).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide has a molecular weight of 325.87 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 2227708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).