4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide

C12H8Cl3N3S — CID 63519381

IUPAC4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccn1
InChIInChI=1S/C12H8Cl3N3S/c13-7-4-9(15)10(5-8(7)14)18-6-1-2-17-11(3-6)12(16)19/h1-5H,(H2,16,19)(H,17,18)
InChIKeyMEWAYLOILGUDIA-UHFFFAOYSA-N
MW332.64 g/mol
LogP4.42
Rot. Bonds3

About 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide

4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide (PubChem CID 63519381) has the molecular formula C12H8Cl3N3S and a molecular weight of 332.64 g/mol. Its IUPAC name is 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
PubChem CID63519381
Molecular FormulaC12H8Cl3N3S
Molecular Weight332.64 g/mol
Exact Mass330.95
IUPAC Name4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccn1
InChIInChI=1S/C12H8Cl3N3S/c13-7-4-9(15)10(5-8(7)14)18-6-1-2-17-11(3-6)12(16)19/h1-5H,(H2,16,19)(H,17,18)
InChIKeyMEWAYLOILGUDIA-UHFFFAOYSA-N
XLogP4.42
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,4,5-trichloroanilino)pyridine-2-carboxylic acid
CID 43326079
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
CID 107635626
4-(4-chloro-2-methoxy-5-methylanilino)pyridine-2-carbothioamide
CID 62924493
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
4-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66356058
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
CID 62926401
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 107592479
4-(3-methylbutan-2-ylamino)pyridine-2-carbothioamide
CID 62926594
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
CID 62926773

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide?
The IUPAC name of 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide (CID 63519381) is 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide is NC(=S)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)ccn1.
What is the InChIKey of 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide?
The InChIKey is MEWAYLOILGUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3S/c13-7-4-9(15)10(5-8(7)14)18-6-1-2-17-11(3-6)12(16)19/h1-5H,(H2,16,19)(H,17,18).
What are the key properties of 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide?
4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide has a molecular weight of 332.64 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 63519381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).