3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide

C14H12BrNOS — CID 3001421

IUPAC3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNOS/c1-17-13-7-5-12(6-8-13)16-14(18)10-3-2-4-11(15)9-10/h2-9H,1H3,(H,16,18)
InChIKeyUPBXVJGOYZNEGZ-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.25
Rot. Bonds3

About 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide

3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide (PubChem CID 3001421) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide
PubChem CID3001421
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNOS/c1-17-13-7-5-12(6-8-13)16-14(18)10-3-2-4-11(15)9-10/h2-9H,1H3,(H,16,18)
InChIKeyUPBXVJGOYZNEGZ-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-methoxybenzyl)aniline
CID 775227
Benzenecarbothioamide, N-(4-methoxyphenyl)-
CID 805406
4-(4-bromophenyl)-1-(4-methoxyphenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 3492613
4-(dimethylamino)-N-(4-methoxyphenyl)benzenecarbothioamide
CID 886126
6-Methoxy-4-methylquinoline-2-thiol
CID 935963
N-(2-methoxyphenyl)benzenecarbothioamide
CID 797376
4-methoxy-N-phenylbenzenecarbothioamide
CID 822056
4-Bromo-2-((4-methoxyanilino)methyl)phenol
CID 5017914
4-Methoxy-4'-methyldiphenylamine
CID 11435828
(3-Bromo-4-methoxybenzyl)(3-fluorophenyl)amine
CID 784216
Benzenecarbothioamide, 4-methoxy-N-(4-methylphenyl)-
CID 886291
N-(3-bromo-4-methoxybenzyl)-N-(4-methylphenyl)amine
CID 900364

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide?
The IUPAC name of 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide (CID 3001421) is 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide is COc1ccc(NC(=S)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide?
The InChIKey is UPBXVJGOYZNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-17-13-7-5-12(6-8-13)16-14(18)10-3-2-4-11(15)9-10/h2-9H,1H3,(H,16,18).
What are the key properties of 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide?
3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide has a molecular weight of 322.23 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 3001421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).