5-bromo-2-(3-methoxyanilino)benzenecarbothioamide

C14H13BrN2OS — CID 114891258

IUPAC5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cccc(Nc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C14H13BrN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyIBLUQUSJQMDVEV-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.84
Rot. Bonds4

About 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide

5-bromo-2-(3-methoxyanilino)benzenecarbothioamide (PubChem CID 114891258) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
PubChem CID114891258
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cccc(Nc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C14H13BrN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyIBLUQUSJQMDVEV-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-ethoxyanilino)benzenecarbothioamide
CID 114891537
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
N-(4-bromophenyl)-3-methoxyaniline
CID 54467433
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide (CID 114891258) is 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide is COc1cccc(Nc2ccc(Br)cc2C(N)=S)c1.
What is the InChIKey of 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide?
The InChIKey is IBLUQUSJQMDVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-18-11-4-2-3-10(8-11)17-13-6-5-9(15)7-12(13)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide?
5-bromo-2-(3-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 5-bromo-2-(3-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 114891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).