1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea

C20H22N4S — CID 17381877

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H22N4S/c1-15(2)22-20(25)21-13-17-14-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,21,22,25)
InChIKeyUKVWKGMVMJEELG-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.91
Rot. Bonds5

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 17381877) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
PubChem CID17381877
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H22N4S/c1-15(2)22-20(25)21-13-17-14-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,21,22,25)
InChIKeyUKVWKGMVMJEELG-UHFFFAOYSA-N
XLogP3.91
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.91
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

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
CID 19588911
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325039
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 31340703
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325036

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea (CID 17381877) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is UKVWKGMVMJEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-15(2)22-20(25)21-13-17-14-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 350.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 17381877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).