1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

C13H18N2O3S2 — CID 51414995

IUPAC1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S2/c1-13(7-8-20(16,17)9-13)15-12(19)14-10-5-3-4-6-11(10)18-2/h3-6H,7-9H2,1-2H3,(H2,14,15,19)/t13-/m1/s1
InChIKeyJFYAYRBROWLFDM-CYBMUJFWSA-N
MW314.43 g/mol
LogP1.56
Rot. Bonds3

About 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 51414995) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID51414995
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S2/c1-13(7-8-20(16,17)9-13)15-12(19)14-10-5-3-4-6-11(10)18-2/h3-6H,7-9H2,1-2H3,(H2,14,15,19)/t13-/m1/s1
InChIKeyJFYAYRBROWLFDM-CYBMUJFWSA-N
XLogP1.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methoxyphenyl)sulfamoyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 30583256
O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566965
2-(2-acetamidophenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7867185
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 750295
[3-(2-methoxyanilino)-1,1-dioxothiolan-3-yl]methanol
CID 63166531
6-[(2-methoxyphenyl)methyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 110090663
2-(2-ethoxyanilino)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 30705980
3-(2-methoxyanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166159
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 51414995) is 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is COc1ccccc1NC(=S)N[C@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is JFYAYRBROWLFDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-13(7-8-20(16,17)9-13)15-12(19)14-10-5-3-4-6-11(10)18-2/h3-6H,7-9H2,1-2H3,(H2,14,15,19)/t13-/m1/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 314.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 51414995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).