2-anilino-5-bromobenzenecarbothioamide

C13H11BrN2S — CID 114891111

IUPAC2-anilino-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1ccccc1
InChIInChI=1S/C13H11BrN2S/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h1-8,16H,(H2,15,17)
InChIKeyVVDORLHBIYBUJT-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.83
Rot. Bonds3

About 2-anilino-5-bromobenzenecarbothioamide

2-anilino-5-bromobenzenecarbothioamide (PubChem CID 114891111) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-anilino-5-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-anilino-5-bromobenzenecarbothioamide
PubChem CID114891111
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name2-anilino-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1ccccc1
InChIInChI=1S/C13H11BrN2S/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h1-8,16H,(H2,15,17)
InChIKeyVVDORLHBIYBUJT-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
2-anilino-5-bromo-N-phenylbenzamide
CID 23094060
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-bromobenzenecarbothioamide?
The IUPAC name of 2-anilino-5-bromobenzenecarbothioamide (CID 114891111) is 2-anilino-5-bromobenzenecarbothioamide.
What is the SMILES notation for 2-anilino-5-bromobenzenecarbothioamide?
The canonical SMILES for 2-anilino-5-bromobenzenecarbothioamide is NC(=S)c1cc(Br)ccc1Nc1ccccc1.
What is the InChIKey of 2-anilino-5-bromobenzenecarbothioamide?
The InChIKey is VVDORLHBIYBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h1-8,16H,(H2,15,17).
What are the key properties of 2-anilino-5-bromobenzenecarbothioamide?
2-anilino-5-bromobenzenecarbothioamide has a molecular weight of 307.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-bromobenzenecarbothioamide is sourced from PubChem (CID 114891111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).