2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide

C16H23FN2S — CID 63673867

IUPAC2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
SMILESCCC1CCC(N(C)c2ccc(F)cc2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-3-11-4-7-13(8-5-11)19(2)15-9-6-12(17)10-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20)
InChIKeyMUMQTGJLDNAWBK-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.86
Rot. Bonds4

About 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide

2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide (PubChem CID 63673867) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
PubChem CID63673867
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
SMILESCCC1CCC(N(C)c2ccc(F)cc2C(N)=S)CC1
InChIInChI=1S/C16H23FN2S/c1-3-11-4-7-13(8-5-11)19(2)15-9-6-12(17)10-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20)
InChIKeyMUMQTGJLDNAWBK-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-ethylcyclohexyl)-methylamino]-5-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

4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
CID 55232697
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
N-cyclopropyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313923
1-[2-[cyclohexyl(methyl)amino]-5-fluorophenyl]ethanone
CID 43176961
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 114891586

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide (CID 63673867) is 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide is CCC1CCC(N(C)c2ccc(F)cc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is MUMQTGJLDNAWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-3-11-4-7-13(8-5-11)19(2)15-9-6-12(17)10-14(15)16(18)20/h6,9-11,13H,3-5,7-8H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide?
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).