1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea

C15H13N3O2S — CID 87435497

IUPAC1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
SMILESCc1ccccc1SNC(=O)Nc1noc2ccccc12
InChIInChI=1S/C15H13N3O2S/c1-10-6-2-5-9-13(10)21-18-15(19)16-14-11-7-3-4-8-12(11)20-17-14/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyNLPHZBIIXWKXBP-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.97
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea

1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea (PubChem CID 87435497) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
PubChem CID87435497
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
SMILESCc1ccccc1SNC(=O)Nc1noc2ccccc12
InChIInChI=1S/C15H13N3O2S/c1-10-6-2-5-9-13(10)21-18-15(19)16-14-11-7-3-4-8-12(11)20-17-14/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyNLPHZBIIXWKXBP-UHFFFAOYSA-N
XLogP3.97
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
CID 87435591
1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 87435948
1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
CID 87436055
1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
CID 15983490
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273
2-(1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 22519739

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea (CID 87435497) is 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea is Cc1ccccc1SNC(=O)Nc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea?
The InChIKey is NLPHZBIIXWKXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-6-2-5-9-13(10)21-18-15(19)16-14-11-7-3-4-8-12(11)20-17-14/h2-9H,1H3,(H2,16,17,18,19).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea?
1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea has a molecular weight of 299.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea is sourced from PubChem (CID 87435497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).