1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

C25H28N6S — CID 19325039

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C25H28N6S/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32)
InChIKeyPWTJWOBHXLGGHL-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.41
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325039) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
PubChem CID19325039
Molecular FormulaC25H28N6S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C25H28N6S/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32)
InChIKeyPWTJWOBHXLGGHL-UHFFFAOYSA-N
XLogP4.41
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]urea
CID 78832409
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
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
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
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-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324813
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea (CID 19325039) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
The InChIKey is PWTJWOBHXLGGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea has a molecular weight of 444.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).