1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea

C16H22N4S — CID 19342709

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NC(C)C
InChIInChI=1S/C16H22N4S/c1-11(2)17-16(21)18-15-12(3)19-20(13(15)4)10-14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H2,17,18,21)
InChIKeyYIPFWNYJMNFZNA-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.24
Rot. Bonds4

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea (PubChem CID 19342709) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
PubChem CID19342709
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NC(C)C
InChIInChI=1S/C16H22N4S/c1-11(2)17-16(21)18-15-12(3)19-20(13(15)4)10-14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H2,17,18,21)
InChIKeyYIPFWNYJMNFZNA-UHFFFAOYSA-N
XLogP3.24
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.24
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-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326966
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea (CID 19342709) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)NC(C)C.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
The InChIKey is YIPFWNYJMNFZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11(2)17-16(21)18-15-12(3)19-20(13(15)4)10-14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea has a molecular weight of 302.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 19342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).