4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide

C14H10F3IN2S — CID 43320820

IUPAC4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(I)c2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3IN2S/c15-14(16,17)12-7-10(4-5-11(12)13(19)21)20-9-3-1-2-8(18)6-9/h1-7,20H,(H2,19,21)
InChIKeyINGQXMSSEMMURG-UHFFFAOYSA-N
MW422.21 g/mol
LogP4.69
Rot. Bonds3

About 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide

4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320820) has the molecular formula C14H10F3IN2S and a molecular weight of 422.21 g/mol. Its IUPAC name is 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320820
Molecular FormulaC14H10F3IN2S
Molecular Weight422.21 g/mol
Exact Mass421.96
IUPAC Name4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(I)c2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3IN2S/c15-14(16,17)12-7-10(4-5-11(12)13(19)21)20-9-3-1-2-8(18)6-9/h1-7,20H,(H2,19,21)
InChIKeyINGQXMSSEMMURG-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43138612
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320820) is 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(I)c2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is INGQXMSSEMMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3IN2S/c15-14(16,17)12-7-10(4-5-11(12)13(19)21)20-9-3-1-2-8(18)6-9/h1-7,20H,(H2,19,21).
What are the key properties of 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 422.21 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).