1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea

C16H20N4OS — CID 4768948

IUPAC1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H20N4OS/c22-16(17-10-15-7-4-8-21-15)19-14-9-18-20(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,9,12,15H,4,7-8,10-11H2,(H2,17,19,22)
InChIKeyLNWDUOUDEWJVTK-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.40
Rot. Bonds5

About 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea

1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4768948) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4768948
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H20N4OS/c22-16(17-10-15-7-4-8-21-15)19-14-9-18-20(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,9,12,15H,4,7-8,10-11H2,(H2,17,19,22)
InChIKeyLNWDUOUDEWJVTK-UHFFFAOYSA-N
XLogP2.40
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.40
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-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27518750
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 133219887
1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410457
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 4768948) is 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is LNWDUOUDEWJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c22-16(17-10-15-7-4-8-21-15)19-14-9-18-20(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,9,12,15H,4,7-8,10-11H2,(H2,17,19,22).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).