1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C15H19N5OS — CID 842997

IUPAC1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CCn2cc(C)cn2)cc1
InChIInChI=1S/C15H19N5OS/c1-11-3-5-13(6-4-11)17-15(22)19-18-14(21)7-8-20-10-12(2)9-16-20/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyFHTKXSZOVJWWOY-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.91
Rot. Bonds4

About 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 842997) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID842997
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CCn2cc(C)cn2)cc1
InChIInChI=1S/C15H19N5OS/c1-11-3-5-13(6-4-11)17-15(22)19-18-14(21)7-8-20-10-12(2)9-16-20/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyFHTKXSZOVJWWOY-UHFFFAOYSA-N
XLogP1.91
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 842997) is 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is Cc1ccc(NC(=S)NNC(=O)CCn2cc(C)cn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is FHTKXSZOVJWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-3-5-13(6-4-11)17-15(22)19-18-14(21)7-8-20-10-12(2)9-16-20/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 317.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 842997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).