[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea

C14H10ClN3OS — CID 169357876

IUPAC[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
SMILESNC(=S)Nc1ccc2nc(-c3ccccc3Cl)oc2c1
InChIInChI=1S/C14H10ClN3OS/c15-10-4-2-1-3-9(10)13-18-11-6-5-8(17-14(16)20)7-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeyZNKILQSDFHRORY-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.80
Rot. Bonds2

About [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea

[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea (PubChem CID 169357876) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
PubChem CID169357876
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
SMILESNC(=S)Nc1ccc2nc(-c3ccccc3Cl)oc2c1
InChIInChI=1S/C14H10ClN3OS/c15-10-4-2-1-3-9(10)13-18-11-6-5-8(17-14(16)20)7-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeyZNKILQSDFHRORY-UHFFFAOYSA-N
XLogP3.80
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.80
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-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
CID 168569305
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
5-(4-chlorophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3124271

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea?
The IUPAC name of [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea (CID 169357876) is [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea is NC(=S)Nc1ccc2nc(-c3ccccc3Cl)oc2c1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea?
The InChIKey is ZNKILQSDFHRORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-10-4-2-1-3-9(10)13-18-11-6-5-8(17-14(16)20)7-12(11)19-13/h1-7H,(H3,16,17,20).
What are the key properties of [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea?
[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea has a molecular weight of 303.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea is sourced from PubChem (CID 169357876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).