4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide

C11H12ClFN2OS — CID 139081499

IUPAC4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide
SMILESO=C(CCCCl)NC(=S)Nc1ccccc1F
InChIInChI=1S/C11H12ClFN2OS/c12-7-3-6-10(16)15-11(17)14-9-5-2-1-4-8(9)13/h1-2,4-5H,3,6-7H2,(H2,14,15,16,17)
InChIKeyDZPCBUJPVKOGAI-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.66
Rot. Bonds4

About 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide

4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide (PubChem CID 139081499) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide
PubChem CID139081499
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC Name4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide
SMILESO=C(CCCCl)NC(=S)Nc1ccccc1F
InChIInChI=1S/C11H12ClFN2OS/c12-7-3-6-10(16)15-11(17)14-9-5-2-1-4-8(9)13/h1-2,4-5H,3,6-7H2,(H2,14,15,16,17)
InChIKeyDZPCBUJPVKOGAI-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-phenyl-2-thiourea
CID 853886
N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 1257250
N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
6-amino-1-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 1164574
3-Chloro-4'-fluoropropionanilide
CID 532056
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-methylpropanamide
CID 801621
N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 823795
N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
CID 833925
N-[(2-fluorophenyl)carbamothioyl]propanamide
CID 884339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide?
The IUPAC name of 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide (CID 139081499) is 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide is O=C(CCCCl)NC(=S)Nc1ccccc1F.
What is the InChIKey of 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide?
The InChIKey is DZPCBUJPVKOGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c12-7-3-6-10(16)15-11(17)14-9-5-2-1-4-8(9)13/h1-2,4-5H,3,6-7H2,(H2,14,15,16,17).
What are the key properties of 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide?
4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide has a molecular weight of 274.75 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-fluorophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 139081499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).