4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide

C15H21FN2S — CID 61447014

IUPAC4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H21FN2S/c1-18(10-11-5-3-2-4-6-11)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,2-6,10H2,1H3,(H2,17,19)
InChIKeyMTRATAOKDNDMBO-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.48
Rot. Bonds4

About 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide

4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 61447014) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID61447014
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
SMILESCN(CC1CCCCC1)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H21FN2S/c1-18(10-11-5-3-2-4-6-11)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,2-6,10H2,1H3,(H2,17,19)
InChIKeyMTRATAOKDNDMBO-UHFFFAOYSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
4-(1-aminoethyl)-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63630716
1-[4-[cyclohexylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 61446052
4-(2-aminoethyl)-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63783457
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide (CID 61447014) is 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide is CN(CC1CCCCC1)c1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is MTRATAOKDNDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-18(10-11-5-3-2-4-6-11)14-8-7-12(15(17)19)9-13(14)16/h7-9,11H,2-6,10H2,1H3,(H2,17,19).
What are the key properties of 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide?
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61447014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).