1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea

C18H24N4S — CID 19677960

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NC1CCCC1
InChIInChI=1S/C18H24N4S/c1-13-17(20-18(23)19-16-10-6-7-11-16)14(2)22(21-13)12-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H2,19,20,23)
InChIKeySRVIQBGKLXXJDB-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.78
Rot. Bonds4

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea (PubChem CID 19677960) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
PubChem CID19677960
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NC1CCCC1
InChIInChI=1S/C18H24N4S/c1-13-17(20-18(23)19-16-10-6-7-11-16)14(2)22(21-13)12-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H2,19,20,23)
InChIKeySRVIQBGKLXXJDB-UHFFFAOYSA-N
XLogP3.78
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.78
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-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
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-cyclohexyl-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17384001
(2S)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)oxolane-2-carboxamide
CID 35278282
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-cyclohexyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17383040
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea (CID 19677960) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)NC1CCCC1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea?
The InChIKey is SRVIQBGKLXXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S/c1-13-17(20-18(23)19-16-10-6-7-11-16)14(2)22(21-13)12-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-12H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea has a molecular weight of 328.48 g/mol, XLogP of 3.78, 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-cyclopentylthiourea is sourced from PubChem (CID 19677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).