1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea

C18H18N4S — CID 2384954

IUPAC1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2cc(-c3ccc(C)cc3)[nH]n2)cc1
InChIInChI=1S/C18H18N4S/c1-12-3-7-14(8-4-12)16-11-17(22-21-16)20-18(23)19-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H3,19,20,21,22,23)
InChIKeyKOLKORPNEVRBHU-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.50
Rot. Bonds3

About 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea

1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 2384954) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea
PubChem CID2384954
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2cc(-c3ccc(C)cc3)[nH]n2)cc1
InChIInChI=1S/C18H18N4S/c1-12-3-7-14(8-4-12)16-11-17(22-21-16)20-18(23)19-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H3,19,20,21,22,23)
InChIKeyKOLKORPNEVRBHU-UHFFFAOYSA-N
XLogP4.50
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea (CID 2384954) is 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea is Cc1ccc(NC(=S)Nc2cc(-c3ccc(C)cc3)[nH]n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is KOLKORPNEVRBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-12-3-7-14(8-4-12)16-11-17(22-21-16)20-18(23)19-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea?
1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 322.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 2384954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).