2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide

C14H19FN2S — CID 113295793

IUPAC2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C14H19FN2S/c1-9-2-4-10(5-3-9)17-11-6-7-12(14(16)18)13(15)8-11/h6-10,17H,2-5H2,1H3,(H2,16,18)
InChIKeyIGNJDDJFSFNPIT-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.45
Rot. Bonds3

About 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide

2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 113295793) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID113295793
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCC(Nc2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C14H19FN2S/c1-9-2-4-10(5-3-9)17-11-6-7-12(14(16)18)13(15)8-11/h6-10,17H,2-5H2,1H3,(H2,16,18)
InChIKeyIGNJDDJFSFNPIT-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.45
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

4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368386
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
CID 115368512
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
3-fluoro-4-methoxy-N-(4-methylcyclohexyl)aniline
CID 43380637
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
CID 115368354
2-amino-5-[(4-methylcycloheptyl)amino]benzamide
CID 114101707

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide (CID 113295793) is 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCC(Nc2ccc(C(N)=S)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is IGNJDDJFSFNPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9-2-4-10(5-3-9)17-11-6-7-12(14(16)18)13(15)8-11/h6-10,17H,2-5H2,1H3,(H2,16,18).
What are the key properties of 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide?
2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 113295793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).