3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide

C14H21FN2S — CID 113287511

IUPAC3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
SMILESCC(C)CCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H21FN2S/c1-10(2)5-3-4-8-17-13-7-6-11(14(16)18)9-12(13)15/h6-7,9-10,17H,3-5,8H2,1-2H3,(H2,16,18)
InChIKeyPSWMSFRSWQCREN-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.70
Rot. Bonds7

About 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide

3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide (PubChem CID 113287511) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
PubChem CID113287511
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
SMILESCC(C)CCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H21FN2S/c1-10(2)5-3-4-8-17-13-7-6-11(14(16)18)9-12(13)15/h6-7,9-10,17H,3-5,8H2,1-2H3,(H2,16,18)
InChIKeyPSWMSFRSWQCREN-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
2-amino-4-fluoro-5-(7-methyloctylamino)benzamide
CID 107817780
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 114100253

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide (CID 113287511) is 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide is CC(C)CCCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide?
The InChIKey is PSWMSFRSWQCREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-10(2)5-3-4-8-17-13-7-6-11(14(16)18)9-12(13)15/h6-7,9-10,17H,3-5,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide?
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide has a molecular weight of 268.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide is sourced from PubChem (CID 113287511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).