1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea

C16H15N3O3S — CID 87436055

IUPAC1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
SMILESCCOc1ccc(SNC(=O)Nc2noc3ccccc23)cc1
InChIInChI=1S/C16H15N3O3S/c1-2-21-11-7-9-12(10-8-11)23-19-16(20)17-15-13-5-3-4-6-14(13)22-18-15/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyPXEXMRIRUHYSLB-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.06
Rot. Bonds5

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

1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea (PubChem CID 87436055) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
PubChem CID87436055
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
SMILESCCOc1ccc(SNC(=O)Nc2noc3ccccc23)cc1
InChIInChI=1S/C16H15N3O3S/c1-2-21-11-7-9-12(10-8-11)23-19-16(20)17-15-13-5-3-4-6-14(13)22-18-15/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyPXEXMRIRUHYSLB-UHFFFAOYSA-N
XLogP4.06
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 87435948
1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
CID 87435591
1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
CID 87435497
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
2-(1,2-benzoxazol-3-yl)-N-(2,5-diethoxyphenyl)acetamide
CID 35540282
naphthalen-2-yl N-(1,2-benzoxazol-3-yl)carbamate
CID 67410130
1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
2-(1,2-benzoxazol-3-ylamino)-2-methylpentanoic acid
CID 114265510
1-(4-ethoxyphenyl)-3-(4-oxochromen-2-yl)urea
CID 3042361
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
N-(1,2-benzoxazol-3-yl)propane-1-sulfonamide
CID 175392982
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea (CID 87436055) is 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea is CCOc1ccc(SNC(=O)Nc2noc3ccccc23)cc1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea?
The InChIKey is PXEXMRIRUHYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-21-11-7-9-12(10-8-11)23-19-16(20)17-15-13-5-3-4-6-14(13)22-18-15/h3-10H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea?
1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea has a molecular weight of 329.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea is sourced from PubChem (CID 87436055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).