1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea

C19H22N4O3S — CID 87432888

IUPAC1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea
SMILESCCN(CC)c1ccc(N(S)C(=O)Nc2noc3cccc(OC)c23)cc1
InChIInChI=1S/C19H22N4O3S/c1-4-22(5-2)13-9-11-14(12-10-13)23(27)19(24)20-18-17-15(25-3)7-6-8-16(17)26-21-18/h6-12,27H,4-5H2,1-3H3,(H,20,21,24)
InChIKeyUJZBERVZIXVATF-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.57
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea

1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea (PubChem CID 87432888) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea
PubChem CID87432888
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea
SMILESCCN(CC)c1ccc(N(S)C(=O)Nc2noc3cccc(OC)c23)cc1
InChIInChI=1S/C19H22N4O3S/c1-4-22(5-2)13-9-11-14(12-10-13)23(27)19(24)20-18-17-15(25-3)7-6-8-16(17)26-21-18/h6-12,27H,4-5H2,1-3H3,(H,20,21,24)
InChIKeyUJZBERVZIXVATF-UHFFFAOYSA-N
XLogP4.57
TPSA70.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea (CID 87432888) is 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea is CCN(CC)c1ccc(N(S)C(=O)Nc2noc3cccc(OC)c23)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The InChIKey is UJZBERVZIXVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-4-22(5-2)13-9-11-14(12-10-13)23(27)19(24)20-18-17-15(25-3)7-6-8-16(17)26-21-18/h6-12,27H,4-5H2,1-3H3,(H,20,21,24).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea?
1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea has a molecular weight of 386.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea is sourced from PubChem (CID 87432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).