1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H26N4OS — CID 51389754

IUPAC1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC(C)(C)[C@@H](Cn1cccn1)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H26N4OS/c1-15(2,3)13(11-19-8-5-7-17-19)18-14(21)16-10-12-6-4-9-20-12/h5,7-8,12-13H,4,6,9-11H2,1-3H3,(H2,16,18,21)/t12-,13+/m0/s1
InChIKeyBQZPLNDTWPEGJJ-QWHCGFSZSA-N
MW310.47 g/mol
LogP1.94
Rot. Bonds5

About 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 51389754) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID51389754
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC(C)(C)[C@@H](Cn1cccn1)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H26N4OS/c1-15(2,3)13(11-19-8-5-7-17-19)18-14(21)16-10-12-6-4-9-20-12/h5,7-8,12-13H,4,6,9-11H2,1-3H3,(H2,16,18,21)/t12-,13+/m0/s1
InChIKeyBQZPLNDTWPEGJJ-QWHCGFSZSA-N
XLogP1.94
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.94
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

(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]propanamide
CID 124852947
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138740
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94178029
1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19711747
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232926
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95979166
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 51389754) is 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CC(C)(C)[C@@H](Cn1cccn1)NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BQZPLNDTWPEGJJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-15(2,3)13(11-19-8-5-7-17-19)18-14(21)16-10-12-6-4-9-20-12/h5,7-8,12-13H,4,6,9-11H2,1-3H3,(H2,16,18,21)/t12-,13+/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 310.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-1-pyrazol-1-ylbutan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51389754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).