1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

C20H22N2O2S2 — CID 8684399

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C20H22N2O2S2/c1-15-8-9-18(12-16(15)2)21-20(25)22(13-17-6-4-3-5-7-17)19-10-11-26(23,24)14-19/h3-12,19H,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1
InChIKeyPBFGWUYSBAKEJR-LJQANCHMSA-N
MW386.54 g/mol
LogP3.81
Rot. Bonds4

About 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (PubChem CID 8684399) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
PubChem CID8684399
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C20H22N2O2S2/c1-15-8-9-18(12-16(15)2)21-20(25)22(13-17-6-4-3-5-7-17)19-10-11-26(23,24)14-19/h3-12,19H,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1
InChIKeyPBFGWUYSBAKEJR-LJQANCHMSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-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

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
CID 129360570
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886272
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (CID 8684399) is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The InChIKey is PBFGWUYSBAKEJR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-15-8-9-18(12-16(15)2)21-20(25)22(13-17-6-4-3-5-7-17)19-10-11-26(23,24)14-19/h3-12,19H,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1.
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea has a molecular weight of 386.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is sourced from PubChem (CID 8684399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).