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

C13H17ClN2OS — CID 800709

IUPAC1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2,5-6,10H,3-4,7-8H2,1H3,(H2,15,16,18)/t10-/m0/s1
InChIKeyRDKUNACJNBQLCZ-JTQLQIEISA-N
MW284.81 g/mol
LogP3.11
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 800709) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID800709
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2,5-6,10H,3-4,7-8H2,1H3,(H2,15,16,18)/t10-/m0/s1
InChIKeyRDKUNACJNBQLCZ-JTQLQIEISA-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-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
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
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
3-(3-chloro-2-methylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015906
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3627232
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 4838392
2-(3-chloro-2-methylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252426
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 800709) is 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1c(Cl)cccc1NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RDKUNACJNBQLCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2,5-6,10H,3-4,7-8H2,1H3,(H2,15,16,18)/t10-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[[(2S)-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-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 800709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).