1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C15H23N7OS — CID 4777230

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)cc2C)c1C
InChIInChI=1S/C15H23N7OS/c1-5-21-12(4)13(9-16-21)17-15(24)19-18-14(23)6-7-22-11(3)8-10(2)20-22/h8-9H,5-7H2,1-4H3,(H,18,23)(H2,17,19,24)
InChIKeyWPHBLFDIDACGAO-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.43
Rot. Bonds5

About 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777230) has the molecular formula C15H23N7OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777230
Molecular FormulaC15H23N7OS
Molecular Weight349.46 g/mol
Exact Mass349.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)cc2C)c1C
InChIInChI=1S/C15H23N7OS/c1-5-21-12(4)13(9-16-21)17-15(24)19-18-14(23)6-7-22-11(3)8-10(2)20-22/h8-9H,5-7H2,1-4H3,(H,18,23)(H2,17,19,24)
InChIKeyWPHBLFDIDACGAO-UHFFFAOYSA-N
XLogP1.43
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777230) is 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2nc(C)cc2C)c1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is WPHBLFDIDACGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7OS/c1-5-21-12(4)13(9-16-21)17-15(24)19-18-14(23)6-7-22-11(3)8-10(2)20-22/h8-9H,5-7H2,1-4H3,(H,18,23)(H2,17,19,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 349.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).