1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea

C15H18N4S — CID 2172585

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C15H18N4S/c1-3-9-16-15(20)17-14-8-10-19(18-14)11-13-7-5-4-6-12(13)2/h3-8,10H,1,9,11H2,2H3,(H2,16,17,18,20)
InChIKeyYLMVTZIOQHYILM-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.71
Rot. Bonds5

About 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea

1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea (PubChem CID 2172585) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
PubChem CID2172585
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C15H18N4S/c1-3-9-16-15(20)17-14-8-10-19(18-14)11-13-7-5-4-6-12(13)2/h3-8,10H,1,9,11H2,2H3,(H2,16,17,18,20)
InChIKeyYLMVTZIOQHYILM-UHFFFAOYSA-N
XLogP2.71
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea (CID 2172585) is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccn(Cc2ccccc2C)n1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The InChIKey is YLMVTZIOQHYILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-3-9-16-15(20)17-14-8-10-19(18-14)11-13-7-5-4-6-12(13)2/h3-8,10H,1,9,11H2,2H3,(H2,16,17,18,20).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea has a molecular weight of 286.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 2172585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).