1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea

C18H18N2O2S2 — CID 129360570

IUPAC1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
SMILESO=S1(=O)C=C[C@@H](N(Cc2ccccc2)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C18H18N2O2S2/c21-24(22)12-11-17(14-24)20(13-15-7-3-1-4-8-15)18(23)19-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,19,23)/t17-/m1/s1
InChIKeyVJJSFTRYGDRTDC-QGZVFWFLSA-N
MW358.49 g/mol
LogP3.20
Rot. Bonds4

About 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea (PubChem CID 129360570) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
PubChem CID129360570
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
SMILESO=S1(=O)C=C[C@@H](N(Cc2ccccc2)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C18H18N2O2S2/c21-24(22)12-11-17(14-24)20(13-15-7-3-1-4-8-15)18(23)19-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,19,23)/t17-/m1/s1
InChIKeyVJJSFTRYGDRTDC-QGZVFWFLSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea 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-[(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-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8684399
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8790421
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886272
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754136
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8655216
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea?
The IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea (CID 129360570) is 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea is O=S1(=O)C=C[C@@H](N(Cc2ccccc2)C(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea?
The InChIKey is VJJSFTRYGDRTDC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-24(22)12-11-17(14-24)20(13-15-7-3-1-4-8-15)18(23)19-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,19,23)/t17-/m1/s1.
What are the key properties of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea?
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea has a molecular weight of 358.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea is sourced from PubChem (CID 129360570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).