2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide

C14H12Cl2N2OS — CID 81306064

IUPAC2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H12Cl2N2OS/c1-19-11-2-3-12(14(17)20)13(7-11)18-10-5-8(15)4-9(16)6-10/h2-7,18H,1H3,(H2,17,20)
InChIKeyACWNBKXSWNTVCQ-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.38
Rot. Bonds4

About 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide

2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide (PubChem CID 81306064) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
PubChem CID81306064
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H12Cl2N2OS/c1-19-11-2-3-12(14(17)20)13(7-11)18-10-5-8(15)4-9(16)6-10/h2-7,18H,1H3,(H2,17,20)
InChIKeyACWNBKXSWNTVCQ-UHFFFAOYSA-N
XLogP4.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 81306393
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide (CID 81306064) is 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide?
The InChIKey is ACWNBKXSWNTVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c1-19-11-2-3-12(14(17)20)13(7-11)18-10-5-8(15)4-9(16)6-10/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide?
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide has a molecular weight of 327.24 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).