2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide

C14H13BrN2OS — CID 107735485

IUPAC2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide
SMILESCN(c1cccc(O)c1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H13BrN2OS/c1-17(9-4-2-5-10(18)8-9)12-7-3-6-11(15)13(12)14(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyDHMVNGYKMDCMGR-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.56
Rot. Bonds3

About 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide

2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide (PubChem CID 107735485) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide
PubChem CID107735485
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide
SMILESCN(c1cccc(O)c1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H13BrN2OS/c1-17(9-4-2-5-10(18)8-9)12-7-3-6-11(15)13(12)14(16)19/h2-8,18H,1H3,(H2,16,19)
InChIKeyDHMVNGYKMDCMGR-UHFFFAOYSA-N
XLogP3.56
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.56
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

2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
CID 114882297
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-bromo-N'-hydroxy-6-(3-methoxy-N-methylanilino)benzenecarboximidamide
CID 114883224
2-fluoro-6-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 79519487
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-(3-hydroxy-N-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107735458
3-[2-(aminomethyl)-3-chloro-N-methylanilino]phenol
CID 107733664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide (CID 107735485) is 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide is CN(c1cccc(O)c1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide?
The InChIKey is DHMVNGYKMDCMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-17(9-4-2-5-10(18)8-9)12-7-3-6-11(15)13(12)14(16)19/h2-8,18H,1H3,(H2,16,19).
What are the key properties of 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide?
2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide has a molecular weight of 337.24 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).