3-fluoro-4-(pentylamino)benzenecarbothioamide

C12H17FN2S — CID 43657742

IUPAC3-fluoro-4-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2S/c1-2-3-4-7-15-11-6-5-9(12(14)16)8-10(11)13/h5-6,8,15H,2-4,7H2,1H3,(H2,14,16)
InChIKeyKEZKWUWTHFQTHO-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.06
Rot. Bonds6

About 3-fluoro-4-(pentylamino)benzenecarbothioamide

3-fluoro-4-(pentylamino)benzenecarbothioamide (PubChem CID 43657742) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-fluoro-4-(pentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(pentylamino)benzenecarbothioamide
PubChem CID43657742
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name3-fluoro-4-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN2S/c1-2-3-4-7-15-11-6-5-9(12(14)16)8-10(11)13/h5-6,8,15H,2-4,7H2,1H3,(H2,14,16)
InChIKeyKEZKWUWTHFQTHO-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.06
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-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2,4-difluoro-N-nonylaniline
CID 43129325
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pentylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(pentylamino)benzenecarbothioamide (CID 43657742) is 3-fluoro-4-(pentylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(pentylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(pentylamino)benzenecarbothioamide is CCCCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(pentylamino)benzenecarbothioamide?
The InChIKey is KEZKWUWTHFQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-2-3-4-7-15-11-6-5-9(12(14)16)8-10(11)13/h5-6,8,15H,2-4,7H2,1H3,(H2,14,16).
What are the key properties of 3-fluoro-4-(pentylamino)benzenecarbothioamide?
3-fluoro-4-(pentylamino)benzenecarbothioamide has a molecular weight of 240.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pentylamino)benzenecarbothioamide is sourced from PubChem (CID 43657742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).