1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea

C21H24N4S — CID 19580710

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4S/c1-16(2)13-22-21(26)23-14-18-15-25(19-11-7-4-8-12-19)24-20(18)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyOSAAZXNWNHNENY-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.16
Rot. Bonds6

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 19580710) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID19580710
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4S/c1-16(2)13-22-21(26)23-14-18-15-25(19-11-7-4-8-12-19)24-20(18)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyOSAAZXNWNHNENY-UHFFFAOYSA-N
XLogP4.16
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.16
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-propan-2-ylthiourea
CID 17381877
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-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
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-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea (CID 19580710) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is OSAAZXNWNHNENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-16(2)13-22-21(26)23-14-18-15-25(19-11-7-4-8-12-19)24-20(18)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 364.52 g/mol, XLogP of 4.16, 6 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-(2-methylpropyl)thiourea is sourced from PubChem (CID 19580710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).