1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C13H18N2OS — CID 886428

IUPAC1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,14,15,17)/t11-/m1/s1
InChIKeyXAPOGQPKHAGOPY-LLVKDONJSA-N
MW250.37 g/mol
LogP2.46
Rot. Bonds3

About 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 886428) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID886428
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,14,15,17)/t11-/m1/s1
InChIKeyXAPOGQPKHAGOPY-LLVKDONJSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 886428) is 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccccc1NC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is XAPOGQPKHAGOPY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,14,15,17)/t11-/m1/s1.
What are the key properties of 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 250.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 886428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).