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

C17H20N6S — CID 19326745

IUPAC1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)NCc3cnn(C)c3)cn2)cc1
InChIInChI=1S/C17H20N6S/c1-13-3-5-14(6-4-13)11-23-12-16(9-20-23)21-17(24)18-7-15-8-19-22(2)10-15/h3-6,8-10,12H,7,11H2,1-2H3,(H2,18,21,24)
InChIKeyIOPRTWCYRMOMID-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.46
Rot. Bonds5

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

1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19326745) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19326745
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)NCc3cnn(C)c3)cn2)cc1
InChIInChI=1S/C17H20N6S/c1-13-3-5-14(6-4-13)11-23-12-16(9-20-23)21-17(24)18-7-15-8-19-22(2)10-15/h3-6,8-10,12H,7,11H2,1-2H3,(H2,18,21,24)
InChIKeyIOPRTWCYRMOMID-UHFFFAOYSA-N
XLogP2.46
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 17279709
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19400039
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 19326745) is 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is Cc1ccc(Cn2cc(NC(=S)NCc3cnn(C)c3)cn2)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is IOPRTWCYRMOMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-13-3-5-14(6-4-13)11-23-12-16(9-20-23)21-17(24)18-7-15-8-19-22(2)10-15/h3-6,8-10,12H,7,11H2,1-2H3,(H2,18,21,24).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 340.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19326745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).