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

C23H24N6S — CID 19325028

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cn1
InChIInChI=1S/C23H24N6S/c1-2-28-16-18(14-26-28)13-24-23(30)25-15-20-17-29(21-11-7-4-8-12-21)27-22(20)19-9-5-3-6-10-19/h3-12,14,16-17H,2,13,15H2,1H3,(H2,24,25,30)
InChIKeyQHTNKEGBGYERGR-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.92
Rot. Bonds7

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

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325028) has the molecular formula C23H24N6S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19325028
Molecular FormulaC23H24N6S
Molecular Weight416.55 g/mol
Exact Mass416.18
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cn1
InChIInChI=1S/C23H24N6S/c1-2-28-16-18(14-26-28)13-24-23(30)25-15-20-17-29(21-11-7-4-8-12-21)27-22(20)19-9-5-3-6-10-19/h3-12,14,16-17H,2,13,15H2,1H3,(H2,24,25,30)
InChIKeyQHTNKEGBGYERGR-UHFFFAOYSA-N
XLogP3.92
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.92
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-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
1-(1-ethylpyrazol-4-yl)-N-[[1-(3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
CID 54669704
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
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
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518597
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
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-(3-nitrophenyl)thiourea
CID 2208456

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19325028) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cn1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is QHTNKEGBGYERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6S/c1-2-28-16-18(14-26-28)13-24-23(30)25-15-20-17-29(21-11-7-4-8-12-21)27-22(20)19-9-5-3-6-10-19/h3-12,14,16-17H,2,13,15H2,1H3,(H2,24,25,30).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 416.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).