[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea

C17H16BrN3OS — CID 28691048

IUPAC[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea
SMILESCc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1NC(N)=S
InChIInChI=1S/C17H16BrN3OS/c1-8-4-5-11(7-12(8)21-17(19)23)16-20-13-6-9(2)10(3)14(18)15(13)22-16/h4-7H,1-3H3,(H3,19,21,23)
InChIKeyWVXLORLNDJDUES-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.84
Rot. Bonds2

About [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea

[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea (PubChem CID 28691048) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea
PubChem CID28691048
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea
SMILESCc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1NC(N)=S
InChIInChI=1S/C17H16BrN3OS/c1-8-4-5-11(7-12(8)21-17(19)23)16-20-13-6-9(2)10(3)14(18)15(13)22-16/h4-7H,1-3H3,(H3,19,21,23)
InChIKeyWVXLORLNDJDUES-UHFFFAOYSA-N
XLogP4.84
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.84
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

7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
CID 28690975
7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690953
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138944
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1496932
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 1334018
5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide
CID 3510723
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3419405
2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 17092504
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1048152
7-bromo-2-(2-fluorophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690900

Frequently Asked Questions

What is the IUPAC name of [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea?
The IUPAC name of [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea (CID 28691048) is [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea.
What is the SMILES notation for [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea?
The canonical SMILES for [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea is Cc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1NC(N)=S.
What is the InChIKey of [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea?
The InChIKey is WVXLORLNDJDUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-8-4-5-11(7-12(8)21-17(19)23)16-20-13-6-9(2)10(3)14(18)15(13)22-16/h4-7H,1-3H3,(H3,19,21,23).
What are the key properties of [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea?
[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea has a molecular weight of 390.31 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea is sourced from PubChem (CID 28691048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).