2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide

C15H14BrClN2OS — CID 103292612

IUPAC2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
SMILESCOc1cccc(Cl)c1CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H14BrClN2OS/c1-20-13-7-3-5-11(17)9(13)8-19-12-6-2-4-10(16)14(12)15(18)21/h2-7,19H,8H2,1H3,(H2,18,21)
InChIKeyWDVJJRFQYUKEBM-UHFFFAOYSA-N
MW385.71 g/mol
LogP4.36
Rot. Bonds5

About 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide

2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide (PubChem CID 103292612) has the molecular formula C15H14BrClN2OS and a molecular weight of 385.71 g/mol. Its IUPAC name is 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
PubChem CID103292612
Molecular FormulaC15H14BrClN2OS
Molecular Weight385.71 g/mol
Exact Mass383.97
IUPAC Name2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
SMILESCOc1cccc(Cl)c1CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H14BrClN2OS/c1-20-13-7-3-5-11(17)9(13)8-19-12-6-2-4-10(16)14(12)15(18)21/h2-7,19H,8H2,1H3,(H2,18,21)
InChIKeyWDVJJRFQYUKEBM-UHFFFAOYSA-N
XLogP4.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 54.36
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

3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 103292610
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluoroaniline
CID 104815657
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methoxybenzene-1,2-diamine
CID 103291752
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide (CID 103292612) is 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide is COc1cccc(Cl)c1CNc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide?
The InChIKey is WDVJJRFQYUKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2OS/c1-20-13-7-3-5-11(17)9(13)8-19-12-6-2-4-10(16)14(12)15(18)21/h2-7,19H,8H2,1H3,(H2,18,21).
What are the key properties of 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide?
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide has a molecular weight of 385.71 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 103292612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).