1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea

C14H17N5OS — CID 842990

IUPAC1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H17N5OS/c1-11-9-15-19(10-11)8-7-13(20)17-18-14(21)16-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyLLWQSXVEGVCWAQ-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.60
Rot. Bonds4

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

1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea (PubChem CID 842990) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
PubChem CID842990
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
SMILESCc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H17N5OS/c1-11-9-15-19(10-11)8-7-13(20)17-18-14(21)16-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyLLWQSXVEGVCWAQ-UHFFFAOYSA-N
XLogP1.60
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.60
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-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The IUPAC name of 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea (CID 842990) is 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The canonical SMILES for 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea is Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The InChIKey is LLWQSXVEGVCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-11-9-15-19(10-11)8-7-13(20)17-18-14(21)16-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea has a molecular weight of 303.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-phenylthiourea is sourced from PubChem (CID 842990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).