2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide

C12H14ClFN2OS — CID 112734756

IUPAC2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)c(F)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-3-7(11(15)18)12(17)16-10-4-6(2)9(14)5-8(10)13/h4-5,7H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyKSHOWVBBUNDMPU-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.04
Rot. Bonds4

About 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide

2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide (PubChem CID 112734756) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
PubChem CID112734756
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.78 g/mol
Exact Mass288.05
IUPAC Name2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)c(F)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-3-7(11(15)18)12(17)16-10-4-6(2)9(14)5-8(10)13/h4-5,7H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyKSHOWVBBUNDMPU-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
CID 55132834
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
N-(2-chloro-4-fluoro-5-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 112734747
2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564579
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
6-amino-N-(2-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 112734750
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
2-carbamothioyl-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)butanamide
CID 65475339
2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
2-chloro-N-(2-chloro-5-fluoro-4-methylphenyl)acetamide
CID 115161861

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide?
The IUPAC name of 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide (CID 112734756) is 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide is CCC(C(=O)Nc1cc(C)c(F)cc1Cl)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide?
The InChIKey is KSHOWVBBUNDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-3-7(11(15)18)12(17)16-10-4-6(2)9(14)5-8(10)13/h4-5,7H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide?
2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide has a molecular weight of 288.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide is sourced from PubChem (CID 112734756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).