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

C14H18ClN3OS — CID 935215

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C14H18ClN3OS/c1-2-12(19)17-14(20)16-11-7-5-6-10(15)13(11)18-8-3-4-9-18/h5-7H,2-4,8-9H2,1H3,(H2,16,17,19,20)
InChIKeyVLSSVDMFIBJQGT-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.16
Rot. Bonds3

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

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (PubChem CID 935215) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
PubChem CID935215
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C14H18ClN3OS/c1-2-12(19)17-14(20)16-11-7-5-6-10(15)13(11)18-8-3-4-9-18/h5-7H,2-4,8-9H2,1H3,(H2,16,17,19,20)
InChIKeyVLSSVDMFIBJQGT-UHFFFAOYSA-N
XLogP3.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide (CID 935215) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
The InChIKey is VLSSVDMFIBJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-12(19)17-14(20)16-11-7-5-6-10(15)13(11)18-8-3-4-9-18/h5-7H,2-4,8-9H2,1H3,(H2,16,17,19,20).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide has a molecular weight of 311.84 g/mol, XLogP of 3.16, 3 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]propanamide is sourced from PubChem (CID 935215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).