1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea

C16H18N6S — CID 19401618

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccn(C)n2)cn1
InChIInChI=1S/C16H18N6S/c1-12-5-3-4-6-13(12)10-22-11-14(9-17-22)18-16(23)19-15-7-8-21(2)20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyGUMSYNUAJCDTQC-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.78
Rot. Bonds4

About 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea

1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea (PubChem CID 19401618) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
PubChem CID19401618
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccn(C)n2)cn1
InChIInChI=1S/C16H18N6S/c1-12-5-3-4-6-13(12)10-22-11-14(9-17-22)18-16(23)19-15-7-8-21(2)20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyGUMSYNUAJCDTQC-UHFFFAOYSA-N
XLogP2.78
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.78
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-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446013
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea (CID 19401618) is 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea is Cc1ccccc1Cn1cc(NC(=S)Nc2ccn(C)n2)cn1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea?
The InChIKey is GUMSYNUAJCDTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-12-5-3-4-6-13(12)10-22-11-14(9-17-22)18-16(23)19-15-7-8-21(2)20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea has a molecular weight of 326.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 19401618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).