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

C18H22N6S — CID 19394989

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)cn1
InChIInChI=1S/C18H22N6S/c1-3-23-13-16(11-20-23)10-19-18(25)21-17-8-9-24(22-17)12-15-6-4-14(2)5-7-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,19,21,22,25)
InChIKeyZARALECQCFMUBO-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.94
Rot. Bonds6

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

1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19394989) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19394989
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)cn1
InChIInChI=1S/C18H22N6S/c1-3-23-13-16(11-20-23)10-19-18(25)21-17-8-9-24(22-17)12-15-6-4-14(2)5-7-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,19,21,22,25)
InChIKeyZARALECQCFMUBO-UHFFFAOYSA-N
XLogP2.94
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.94
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-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401572
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
CID 4772393
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17282048
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327201
1-(2,4-dimethylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325118
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324731
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19401381

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19394989) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea is CCn1cc(CNC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is ZARALECQCFMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-3-23-13-16(11-20-23)10-19-18(25)21-17-8-9-24(22-17)12-15-6-4-14(2)5-7-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,19,21,22,25).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 354.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19394989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).