5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide

C15H15BrN2OS — CID 114891662

IUPAC5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1ccccc1N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H15BrN2OS/c1-18(13-5-3-4-6-14(13)19-2)12-8-7-10(16)9-11(12)15(17)20/h3-9H,1-2H3,(H2,17,20)
InChIKeyUGGCMOIDYFUAIP-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.86
Rot. Bonds4

About 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide

5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide (PubChem CID 114891662) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
PubChem CID114891662
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1ccccc1N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H15BrN2OS/c1-18(13-5-3-4-6-14(13)19-2)12-8-7-10(16)9-11(12)15(17)20/h3-9H,1-2H3,(H2,17,20)
InChIKeyUGGCMOIDYFUAIP-UHFFFAOYSA-N
XLogP3.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 81298185
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
1-[3-bromo-4-(2-methoxy-N-methylanilino)phenyl]ethanol
CID 62911327
5-bromo-N-(2-methoxyphenyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 64623493
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide (CID 114891662) is 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide is COc1ccccc1N(C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
The InChIKey is UGGCMOIDYFUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-18(13-5-3-4-6-14(13)19-2)12-8-7-10(16)9-11(12)15(17)20/h3-9H,1-2H3,(H2,17,20).
What are the key properties of 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide?
5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide has a molecular weight of 351.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114891662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).