1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea

C18H24N4OS — CID 19342670

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H24N4OS/c1-13-17(20-18(24)19-11-16-9-6-10-23-16)14(2)22(21-13)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,19,20,24)
InChIKeySPYSXKPKXSFAAT-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.01
Rot. Bonds5

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19342670) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19342670
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H24N4OS/c1-13-17(20-18(24)19-11-16-9-6-10-23-16)14(2)22(21-13)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,19,20,24)
InChIKeySPYSXKPKXSFAAT-UHFFFAOYSA-N
XLogP3.01
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960
(2S)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)oxolane-2-carboxamide
CID 35278282
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-benzyl-5-chloro-3-methyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxamide
CID 26724725
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2395006
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 19342670) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SPYSXKPKXSFAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-17(20-18(24)19-11-16-9-6-10-23-16)14(2)22(21-13)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19342670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).