4-bromo-2-(2-methoxyanilino)benzenecarbothioamide

C14H13BrN2OS — CID 114902588

IUPAC4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccccc1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H13BrN2OS/c1-18-13-5-3-2-4-11(13)17-12-8-9(15)6-7-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyKRBMIAPMMKFSAE-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.84
Rot. Bonds4

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

4-bromo-2-(2-methoxyanilino)benzenecarbothioamide (PubChem CID 114902588) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
PubChem CID114902588
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccccc1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H13BrN2OS/c1-18-13-5-3-2-4-11(13)17-12-8-9(15)6-7-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyKRBMIAPMMKFSAE-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

4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
CID 114903416
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 114891662

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide (CID 114902588) is 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide is COc1ccccc1Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide?
The InChIKey is KRBMIAPMMKFSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-18-13-5-3-2-4-11(13)17-12-8-9(15)6-7-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide?
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide 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 4-bromo-2-(2-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 114902588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).