1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea

C15H15N5O4S — CID 86689221

IUPAC1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C15H15N5O4S/c1-24-8-2-7-17-15(21)18-14-12(9-16)13(19-25-14)10-3-5-11(6-4-10)20(22)23/h3-6H,2,7-8H2,1H3,(H2,17,18,21)
InChIKeyWFWWKAUKRCZJJW-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea

1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea (PubChem CID 86689221) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea
PubChem CID86689221
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C15H15N5O4S/c1-24-8-2-7-17-15(21)18-14-12(9-16)13(19-25-14)10-3-5-11(6-4-10)20(22)23/h3-6H,2,7-8H2,1H3,(H2,17,18,21)
InChIKeyWFWWKAUKRCZJJW-UHFFFAOYSA-N
XLogP2.75
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea (CID 86689221) is 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea?
The InChIKey is WFWWKAUKRCZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-24-8-2-7-17-15(21)18-14-12(9-16)13(19-25-14)10-3-5-11(6-4-10)20(22)23/h3-6H,2,7-8H2,1H3,(H2,17,18,21).
What are the key properties of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea?
1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea has a molecular weight of 361.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 86689221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).