4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide

C13H17F3N2S — CID 43320786

IUPAC4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCCNc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-2-3-4-7-18-9-5-6-10(12(17)19)11(8-9)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3,(H2,17,19)
InChIKeyXHIMVVNDFAWPOQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.94
Rot. Bonds6

About 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320786) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320786
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCCNc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-2-3-4-7-18-9-5-6-10(12(17)19)11(8-9)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3,(H2,17,19)
InChIKeyXHIMVVNDFAWPOQ-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.94
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

4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63826253
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841

Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320786) is 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide is CCCCCNc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is XHIMVVNDFAWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-2-3-4-7-18-9-5-6-10(12(17)19)11(8-9)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3,(H2,17,19).
What are the key properties of 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 290.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).