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

C21H24N4S — CID 19325003

IUPAC1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4S/c1-2-3-14-22-21(26)23-15-18-16-25(19-12-8-5-9-13-19)24-20(18)17-10-6-4-7-11-17/h4-13,16H,2-3,14-15H2,1H3,(H2,22,23,26)
InChIKeyYLHBUDMZMSEPPH-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.30
Rot. Bonds7

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

1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325003) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
PubChem CID19325003
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4S/c1-2-3-14-22-21(26)23-15-18-16-25(19-12-8-5-9-13-19)24-20(18)17-10-6-4-7-11-17/h4-13,16H,2-3,14-15H2,1H3,(H2,22,23,26)
InChIKeyYLHBUDMZMSEPPH-UHFFFAOYSA-N
XLogP4.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(2-methylpropyl)thiourea
CID 19580710
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
CID 19588911
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-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
5-(carbamoylamino)-N-[(1,3-diphenylpyrazol-4-yl)methyl]pentanamide
CID 31340751
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
CID 7933820
2-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylamino]ethanol
CID 71688046

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (CID 19325003) is 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is CCCCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The InChIKey is YLHBUDMZMSEPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-2-3-14-22-21(26)23-15-18-16-25(19-12-8-5-9-13-19)24-20(18)17-10-6-4-7-11-17/h4-13,16H,2-3,14-15H2,1H3,(H2,22,23,26).
What are the key properties of 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea has a molecular weight of 364.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).