1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

C12H20N4OS — CID 8538626

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C12H20N4OS/c1-8-11(9(2)16(3)15-8)14-12(18)13-7-10-5-4-6-17-10/h10H,4-7H2,1-3H3,(H2,13,14,18)/t10-/m0/s1
InChIKeyZBHBBXFBVFQJIY-JTQLQIEISA-N
MW268.39 g/mol
LogP1.50
Rot. Bonds3

About 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 8538626) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID8538626
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C12H20N4OS/c1-8-11(9(2)16(3)15-8)14-12(18)13-7-10-5-4-6-17-10/h10H,4-7H2,1-3H3,(H2,13,14,18)/t10-/m0/s1
InChIKeyZBHBBXFBVFQJIY-JTQLQIEISA-N
XLogP1.50
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.50
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

1,3,5-trimethyl-N-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82834331
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(oxolan-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 43180702
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111137185
N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701
1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
CID 4767492

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 8538626) is 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is Cc1nn(C)c(C)c1NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is ZBHBBXFBVFQJIY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4OS/c1-8-11(9(2)16(3)15-8)14-12(18)13-7-10-5-4-6-17-10/h10H,4-7H2,1-3H3,(H2,13,14,18)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 268.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 8538626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).