3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide

C13H16F2N2S — CID 81285183

IUPAC3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCC1CC1CN(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H16F2N2S/c1-7-3-9(7)6-17(2)12-10(14)4-8(13(16)18)5-11(12)15/h4-5,7,9H,3,6H2,1-2H3,(H2,16,18)
InChIKeyZCDBCBUZPDKVSH-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.69
Rot. Bonds4

About 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide

3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (PubChem CID 81285183) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
PubChem CID81285183
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCC1CC1CN(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H16F2N2S/c1-7-3-9(7)6-17(2)12-10(14)4-8(13(16)18)5-11(12)15/h4-5,7,9H,3,6H2,1-2H3,(H2,16,18)
InChIKeyZCDBCBUZPDKVSH-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
CID 81286690
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286576
3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 81286641
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81277385
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285451
4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
CID 63865443

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (CID 81285183) is 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is CC1CC1CN(C)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The InChIKey is ZCDBCBUZPDKVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-7-3-9(7)6-17(2)12-10(14)4-8(13(16)18)5-11(12)15/h4-5,7,9H,3,6H2,1-2H3,(H2,16,18).
What are the key properties of 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide has a molecular weight of 270.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 81285183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).