N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide

C11H12F2N2OS — CID 17099714

IUPACN-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2OS/c1-6(2)10(16)15-11(17)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyBBFBHPMCWCBFCL-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.43
Rot. Bonds2

About N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide

N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide (PubChem CID 17099714) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
PubChem CID17099714
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC NameN-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2OS/c1-6(2)10(16)15-11(17)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyBBFBHPMCWCBFCL-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.43
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

1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 17378277
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
CID 17298800
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
CID 62668202
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide (CID 17099714) is N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide?
The InChIKey is BBFBHPMCWCBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c1-6(2)10(16)15-11(17)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide?
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide has a molecular weight of 258.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 17099714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).