1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C13H17ClN2OS — CID 799811

IUPAC1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyABOZFPRFNUKBLL-LLVKDONJSA-N
MW284.81 g/mol
LogP3.11
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 799811) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID799811
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyABOZFPRFNUKBLL-LLVKDONJSA-N
XLogP3.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.11
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-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 799811) is 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ABOZFPRFNUKBLL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,16,18)/t11-/m1/s1.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 284.81 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 799811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).