2-(3-bromoanilino)-4-methoxybenzenecarbothioamide

C14H13BrN2OS — CID 81306666

IUPAC2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrN2OS/c1-18-11-5-6-12(14(16)19)13(8-11)17-10-4-2-3-9(15)7-10/h2-8,17H,1H3,(H2,16,19)
InChIKeyVXRKUVMFMLJNTI-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide

2-(3-bromoanilino)-4-methoxybenzenecarbothioamide (PubChem CID 81306666) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
PubChem CID81306666
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrN2OS/c1-18-11-5-6-12(14(16)19)13(8-11)17-10-4-2-3-9(15)7-10/h2-8,17H,1H3,(H2,16,19)
InChIKeyVXRKUVMFMLJNTI-UHFFFAOYSA-N
XLogP3.84
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.84
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

5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide (CID 81306666) is 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2cccc(Br)c2)c1.
What is the InChIKey of 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide?
The InChIKey is VXRKUVMFMLJNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-18-11-5-6-12(14(16)19)13(8-11)17-10-4-2-3-9(15)7-10/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide?
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide has a molecular weight of 337.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).