1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea

C15H22N2O3S2 — CID 9231459

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S2/c1-3-16-15(21)17(13-8-9-22(18,19)11-13)10-12-4-6-14(20-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,21)/t13-/m0/s1
InChIKeyZDEMBEBBONQETL-ZDUSSCGKSA-N
MW342.49 g/mol
LogP1.58
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9231459) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9231459
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S2/c1-3-16-15(21)17(13-8-9-22(18,19)11-13)10-12-4-6-14(20-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,21)/t13-/m0/s1
InChIKeyZDEMBEBBONQETL-ZDUSSCGKSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]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

1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 9231450
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (CID 9231459) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is CCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is ZDEMBEBBONQETL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-3-16-15(21)17(13-8-9-22(18,19)11-13)10-12-4-6-14(20-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,16,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 342.49 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9231459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).