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

C13H10ClIN2S — CID 62948621

IUPAC2-chloro-4-(3-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(I)c2)cc1Cl
InChIInChI=1S/C13H10ClIN2S/c14-12-7-10(4-5-11(12)13(16)18)17-9-3-1-2-8(15)6-9/h1-7,17H,(H2,16,18)
InChIKeyZAASDNJVIRDYAO-UHFFFAOYSA-N
MW388.66 g/mol
LogP4.32
Rot. Bonds3

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

2-chloro-4-(3-iodoanilino)benzenecarbothioamide (PubChem CID 62948621) has the molecular formula C13H10ClIN2S and a molecular weight of 388.66 g/mol. Its IUPAC name is 2-chloro-4-(3-iodoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3-iodoanilino)benzenecarbothioamide
PubChem CID62948621
Molecular FormulaC13H10ClIN2S
Molecular Weight388.66 g/mol
Exact Mass387.93
IUPAC Name2-chloro-4-(3-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(I)c2)cc1Cl
InChIInChI=1S/C13H10ClIN2S/c14-12-7-10(4-5-11(12)13(16)18)17-9-3-1-2-8(15)6-9/h1-7,17H,(H2,16,18)
InChIKeyZAASDNJVIRDYAO-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 54.32
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-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-iodoanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3-iodoanilino)benzenecarbothioamide (CID 62948621) is 2-chloro-4-(3-iodoanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3-iodoanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3-iodoanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(I)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-iodoanilino)benzenecarbothioamide?
The InChIKey is ZAASDNJVIRDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2S/c14-12-7-10(4-5-11(12)13(16)18)17-9-3-1-2-8(15)6-9/h1-7,17H,(H2,16,18).
What are the key properties of 2-chloro-4-(3-iodoanilino)benzenecarbothioamide?
2-chloro-4-(3-iodoanilino)benzenecarbothioamide has a molecular weight of 388.66 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-iodoanilino)benzenecarbothioamide is sourced from PubChem (CID 62948621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).