1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea

C15H12ClN3O2S — CID 87435591

IUPAC1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)Nc2noc3ccccc23)cc1Cl
InChIInChI=1S/C15H12ClN3O2S/c1-9-6-7-10(8-12(9)16)22-19-15(20)17-14-11-4-2-3-5-13(11)21-18-14/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyMKYYOUMOURVZRC-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.62
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea

1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea (PubChem CID 87435591) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
PubChem CID87435591
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)Nc2noc3ccccc23)cc1Cl
InChIInChI=1S/C15H12ClN3O2S/c1-9-6-7-10(8-12(9)16)22-19-15(20)17-14-11-4-2-3-5-13(11)21-18-14/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyMKYYOUMOURVZRC-UHFFFAOYSA-N
XLogP4.62
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea (CID 87435591) is 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea is Cc1ccc(SNC(=O)Nc2noc3ccccc23)cc1Cl.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea?
The InChIKey is MKYYOUMOURVZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-9-6-7-10(8-12(9)16)22-19-15(20)17-14-11-4-2-3-5-13(11)21-18-14/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea?
1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea has a molecular weight of 333.80 g/mol, XLogP of 4.62, 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-(3-chloro-4-methylphenyl)sulfanylurea is sourced from PubChem (CID 87435591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).