2-bromo-4-(2-iodoanilino)benzenecarbothioamide

C13H10BrIN2S — CID 107277329

IUPAC2-bromo-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2I)cc1Br
InChIInChI=1S/C13H10BrIN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18)
InChIKeySBZJILQHTHWNEZ-UHFFFAOYSA-N
MW433.11 g/mol
LogP4.43
Rot. Bonds3

About 2-bromo-4-(2-iodoanilino)benzenecarbothioamide

2-bromo-4-(2-iodoanilino)benzenecarbothioamide (PubChem CID 107277329) has the molecular formula C13H10BrIN2S and a molecular weight of 433.11 g/mol. Its IUPAC name is 2-bromo-4-(2-iodoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-iodoanilino)benzenecarbothioamide
PubChem CID107277329
Molecular FormulaC13H10BrIN2S
Molecular Weight433.11 g/mol
Exact Mass431.88
IUPAC Name2-bromo-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2I)cc1Br
InChIInChI=1S/C13H10BrIN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18)
InChIKeySBZJILQHTHWNEZ-UHFFFAOYSA-N
XLogP4.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.11
LogP ≤ 54.43
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-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(quinolin-6-ylamino)benzenecarbothioamide
CID 107277735
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
CID 107854618
2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-iodoanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-iodoanilino)benzenecarbothioamide (CID 107277329) is 2-bromo-4-(2-iodoanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-iodoanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-iodoanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2I)cc1Br.
What is the InChIKey of 2-bromo-4-(2-iodoanilino)benzenecarbothioamide?
The InChIKey is SBZJILQHTHWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18).
What are the key properties of 2-bromo-4-(2-iodoanilino)benzenecarbothioamide?
2-bromo-4-(2-iodoanilino)benzenecarbothioamide has a molecular weight of 433.11 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-iodoanilino)benzenecarbothioamide is sourced from PubChem (CID 107277329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).