1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

C18H24N4OS — CID 882669

IUPAC1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NC2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,19,20,24)
InChIKeyVDYXFDIIMXPTKE-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.10
Rot. Bonds3

About 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 882669) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID882669
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NC2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,19,20,24)
InChIKeyVDYXFDIIMXPTKE-UHFFFAOYSA-N
XLogP3.10
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 882669) is 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NC2CCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is VDYXFDIIMXPTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h4,7-8,11-12,14H,3,5-6,9-10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 882669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).