2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide

C14H10F3IN2S — CID 43331294

IUPAC2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(I)c1
InChIInChI=1S/C14H10F3IN2S/c15-14(16,17)8-4-5-12(11(6-8)13(19)21)20-10-3-1-2-9(18)7-10/h1-7,20H,(H2,19,21)
InChIKeyUTRXFOVUTAHBEI-UHFFFAOYSA-N
MW422.21 g/mol
LogP4.69
Rot. Bonds3

About 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide

2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331294) has the molecular formula C14H10F3IN2S and a molecular weight of 422.21 g/mol. Its IUPAC name is 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331294
Molecular FormulaC14H10F3IN2S
Molecular Weight422.21 g/mol
Exact Mass421.96
IUPAC Name2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(I)c1
InChIInChI=1S/C14H10F3IN2S/c15-14(16,17)8-4-5-12(11(6-8)13(19)21)20-10-3-1-2-9(18)7-10/h1-7,20H,(H2,19,21)
InChIKeyUTRXFOVUTAHBEI-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

2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331254
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63515166
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331294) is 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(I)c1.
What is the InChIKey of 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is UTRXFOVUTAHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3IN2S/c15-14(16,17)8-4-5-12(11(6-8)13(19)21)20-10-3-1-2-9(18)7-10/h1-7,20H,(H2,19,21).
What are the key properties of 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(3-iodoanilino)-5-(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 2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).