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

C18H17ClFN3OS — CID 4032588

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(F)c1
InChIInChI=1S/C18H17ClFN3OS/c19-14-7-4-8-15(16(14)23-9-1-2-10-23)21-18(25)22-17(24)12-5-3-6-13(20)11-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25)
InChIKeyWODNCQAAXWCRRV-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.21
Rot. Bonds3

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

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide (PubChem CID 4032588) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
PubChem CID4032588
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(F)c1
InChIInChI=1S/C18H17ClFN3OS/c19-14-7-4-8-15(16(14)23-9-1-2-10-23)21-18(25)22-17(24)12-5-3-6-13(20)11-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25)
InChIKeyWODNCQAAXWCRRV-UHFFFAOYSA-N
XLogP4.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.21
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

3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-fluorobenzamide
CID 1252929
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide (CID 4032588) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccc(F)c1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is WODNCQAAXWCRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c19-14-7-4-8-15(16(14)23-9-1-2-10-23)21-18(25)22-17(24)12-5-3-6-13(20)11-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 377.87 g/mol, XLogP of 4.21, 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]-3-fluorobenzamide is sourced from PubChem (CID 4032588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).