1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

C18H22N6S — CID 19344538

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)c1C
InChIInChI=1S/C18H22N6S/c1-4-24-14(3)16(11-19-24)20-18(25)21-17-9-10-23(22-17)12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H2,20,21,22,25)
InChIKeyGVIXFIBPSTZLIC-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.57
Rot. Bonds5

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19344538) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19344538
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)c1C
InChIInChI=1S/C18H22N6S/c1-4-24-14(3)16(11-19-24)20-18(25)21-17-9-10-23(22-17)12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H2,20,21,22,25)
InChIKeyGVIXFIBPSTZLIC-UHFFFAOYSA-N
XLogP3.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.57
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-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19462434
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284952
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344278

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19344538) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is CCn1ncc(NC(=S)Nc2ccn(Cc3ccccc3C)n2)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is GVIXFIBPSTZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-4-24-14(3)16(11-19-24)20-18(25)21-17-9-10-23(22-17)12-15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3,(H2,20,21,22,25).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 354.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).