1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea

C13H16N2O2S2 — CID 8790363

IUPAC1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O2S2/c1-14-13(18)15(9-11-5-3-2-4-6-11)12-7-8-19(16,17)10-12/h2-8,12H,9-10H2,1H3,(H,14,18)/t12-/m0/s1
InChIKeyKHZNDXXRSQRSGP-LBPRGKRZSA-N
MW296.42 g/mol
LogP1.30
Rot. Bonds3

About 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea

1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea (PubChem CID 8790363) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
PubChem CID8790363
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O2S2/c1-14-13(18)15(9-11-5-3-2-4-6-11)12-7-8-19(16,17)10-12/h2-8,12H,9-10H2,1H3,(H,14,18)/t12-/m0/s1
InChIKeyKHZNDXXRSQRSGP-LBPRGKRZSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
CID 129360570
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-(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-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
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647895

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea?
The IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea (CID 8790363) is 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea?
The canonical SMILES for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea is CNC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea?
The InChIKey is KHZNDXXRSQRSGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-14-13(18)15(9-11-5-3-2-4-6-11)12-7-8-19(16,17)10-12/h2-8,12H,9-10H2,1H3,(H,14,18)/t12-/m0/s1.
What are the key properties of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea?
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea has a molecular weight of 296.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea is sourced from PubChem (CID 8790363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).