N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide

C16H22ClN3OS — CID 951014

IUPACN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3OS/c1-11(2)9-15(21)19-16(22)18-12-5-6-14(13(17)10-12)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyWVWJZKLICXHZKL-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.80
Rot. Bonds4

About N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide

N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 951014) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID951014
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3OS/c1-11(2)9-15(21)19-16(22)18-12-5-6-14(13(17)10-12)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,22)
InChIKeyWVWJZKLICXHZKL-UHFFFAOYSA-N
XLogP3.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide (CID 951014) is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is WVWJZKLICXHZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-11(2)9-15(21)19-16(22)18-12-5-6-14(13(17)10-12)20-7-3-4-8-20/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 339.89 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).