1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

C13H14N4O2S — CID 77046632

IUPAC1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCC(=NO)c1csc(NC(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-12(18)16-13-15-11(7-20-13)9(2)17-19/h3-7,19H,1-2H3,(H2,14,15,16,18)
InChIKeyRDIDOOUYPQSDNW-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.29
Rot. Bonds3

About 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (PubChem CID 77046632) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
PubChem CID77046632
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCC(=NO)c1csc(NC(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-12(18)16-13-15-11(7-20-13)9(2)17-19/h3-7,19H,1-2H3,(H2,14,15,16,18)
InChIKeyRDIDOOUYPQSDNW-UHFFFAOYSA-N
XLogP3.29
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (CID 77046632) is 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is CC(=NO)c1csc(NC(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is RDIDOOUYPQSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)14-12(18)16-13-15-11(7-20-13)9(2)17-19/h3-7,19H,1-2H3,(H2,14,15,16,18).
What are the key properties of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 290.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 77046632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).