1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea

C20H20N4S — CID 19588911

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4S/c1-2-13-21-20(25)22-14-17-15-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h2-12,15H,1,13-14H2,(H2,21,22,25)
InChIKeyXQYMOSXJCJPVLB-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.69
Rot. Bonds6

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea (PubChem CID 19588911) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
PubChem CID19588911
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4S/c1-2-13-21-20(25)22-14-17-15-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h2-12,15H,1,13-14H2,(H2,21,22,25)
InChIKeyXQYMOSXJCJPVLB-UHFFFAOYSA-N
XLogP3.69
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-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-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
(Z)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,3-diphenylprop-2-enamide
CID 19288782
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325039
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 24548793
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
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-prop-2-enylthiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea (CID 19588911) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea?
The InChIKey is XQYMOSXJCJPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-2-13-21-20(25)22-14-17-15-24(18-11-7-4-8-12-18)23-19(17)16-9-5-3-6-10-16/h2-12,15H,1,13-14H2,(H2,21,22,25).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea has a molecular weight of 348.48 g/mol, XLogP of 3.69, 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-prop-2-enylthiourea is sourced from PubChem (CID 19588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).