1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea

C17H16N6OS — CID 57422321

IUPAC1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H16N6OS/c1-11-16(12(2)24-22-11)10-23-9-15(8-19-23)21-17(25)20-14-5-3-4-13(6-14)7-18/h3-6,8-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyJQDGCLGJCZSNHY-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.22
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea

1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 57422321) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID57422321
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H16N6OS/c1-11-16(12(2)24-22-11)10-23-9-15(8-19-23)21-17(25)20-14-5-3-4-13(6-14)7-18/h3-6,8-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyJQDGCLGJCZSNHY-UHFFFAOYSA-N
XLogP3.22
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 57422321) is 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea is Cc1noc(C)c1Cn1cc(NC(=S)Nc2cccc(C#N)c2)cn1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is JQDGCLGJCZSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-11-16(12(2)24-22-11)10-23-9-15(8-19-23)21-17(25)20-14-5-3-4-13(6-14)7-18/h3-6,8-9H,10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 352.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 57422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).