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

C7H14N2O2S2 — CID 130969391

IUPAC1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCNC(=S)N[C@H]1CCS(=O)(=O)[C@H]1C
InChIInChI=1S/C7H14N2O2S2/c1-5-6(9-7(12)8-2)3-4-13(5,10)11/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1
InChIKeyFKXBUONLFMIJCI-WDSKDSINSA-N
MW222.33 g/mol
LogP-0.34
Rot. Bonds1

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

1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 130969391) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID130969391
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCNC(=S)N[C@H]1CCS(=O)(=O)[C@H]1C
InChIInChI=1S/C7H14N2O2S2/c1-5-6(9-7(12)8-2)3-4-13(5,10)11/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1
InChIKeyFKXBUONLFMIJCI-WDSKDSINSA-N
XLogP-0.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 130676489
(2R,3R)-2-methyl-1,1-dioxo-N-propan-2-ylthiolan-3-amine
CID 167913931
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
2-methyl-1-[(2-methyl-1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 131190739
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea
CID 131150502
trans-(1R,2R)-2-(2-chlorophenyl)-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 128590354
1,3-dimethylthiourea
CID 159246165
(2R,3R)-3-methoxy-2-methylthiolane 1,1-dioxide
CID 54103725
1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
CID 130676291
1-methyl-3-(1-methylpiperidin-3-yl)thiourea
CID 115590131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 130969391) is 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea is CNC(=S)N[C@H]1CCS(=O)(=O)[C@H]1C.
What is the InChIKey of 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is FKXBUONLFMIJCI-WDSKDSINSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-5-6(9-7(12)8-2)3-4-13(5,10)11/h5-6H,3-4H2,1-2H3,(H2,8,9,12)/t5-,6-/m0/s1.
What are the key properties of 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 222.33 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 130969391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).