1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

C18H18N4S — CID 17283784

IUPAC1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C18H18N4S/c1-14-3-7-16(8-4-14)21-18(23)19-13-15-5-9-17(10-6-15)22-12-2-11-20-22/h2-12H,13H2,1H3,(H2,19,21,23)
InChIKeyUYVXADZIAGRGRL-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (PubChem CID 17283784) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
PubChem CID17283784
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C18H18N4S/c1-14-3-7-16(8-4-14)21-18(23)19-13-15-5-9-17(10-6-15)22-12-2-11-20-22/h2-12H,13H2,1H3,(H2,19,21,23)
InChIKeyUYVXADZIAGRGRL-UHFFFAOYSA-N
XLogP3.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671
2-fluoro-4-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43230038
ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate
CID 47040148
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 2955309
N-[(3-methylphenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43768777
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55702862

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (CID 17283784) is 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The InChIKey is UYVXADZIAGRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-14-3-7-16(8-4-14)21-18(23)19-13-15-5-9-17(10-6-15)22-12-2-11-20-22/h2-12H,13H2,1H3,(H2,19,21,23).
What are the key properties of 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea has a molecular weight of 322.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 17283784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).