2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide

C13H17FN2S — CID 79519658

IUPAC2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
SMILESCN(CC1CCC1)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-16(8-9-4-2-5-9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17)
InChIKeyCERKXFZBQGZTJY-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.70
Rot. Bonds4

About 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide

2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide (PubChem CID 79519658) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
PubChem CID79519658
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
SMILESCN(CC1CCC1)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-16(8-9-4-2-5-9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17)
InChIKeyCERKXFZBQGZTJY-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide 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

2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
N-(cyclohexylmethyl)-2,3-difluoro-N-methylaniline
CID 66962258
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
2-bromo-6-[cyclobutylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883247
N-[(3-aminocyclohexyl)methyl]-2-fluoro-N-methylaniline
CID 63047164
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 112822772
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide (CID 79519658) is 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide is CN(CC1CCC1)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
The InChIKey is CERKXFZBQGZTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-16(8-9-4-2-5-9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17).
What are the key properties of 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide?
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).