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

C10H20N2O2S3 — CID 7945367

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O2S3/c1-10(4-7-17(13,14)8-10)12-9(15)11-5-3-6-16-2/h3-8H2,1-2H3,(H2,11,12,15)/t10-/m0/s1
InChIKeyHTRVESFPULOYEJ-JTQLQIEISA-N
MW296.48 g/mol
LogP0.78
Rot. Bonds5

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

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 7945367) has the molecular formula C10H20N2O2S3 and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID7945367
Molecular FormulaC10H20N2O2S3
Molecular Weight296.48 g/mol
Exact Mass296.07
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O2S3/c1-10(4-7-17(13,14)8-10)12-9(15)11-5-3-6-16-2/h3-8H2,1-2H3,(H2,11,12,15)/t10-/m0/s1
InChIKeyHTRVESFPULOYEJ-JTQLQIEISA-N
XLogP0.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 3387885
(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
3-({[(2-Hydroxyethyl)amino]thioxomethyl}amino)-3-methylthiolane-1,1-dione
CID 3352622
3-{[(Dimethylamino)thioxomethyl]amino}-3-methylthiolane-1,1-dione
CID 2905959
3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
1-Methyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 5105211
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2831203
3-Methyl-3-({[(methylethyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3958868
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
N-allyl-N'-(3-methyl-1,1-dioxidotetrahydrothien-3-yl)thiourea
CID 3617448
3-{[(Butylamino)thioxomethyl]amino}-1-hydroxy-3-methylthiolan-1-one
CID 3703162
1-Cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2906425

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea (CID 7945367) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is HTRVESFPULOYEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H20N2O2S3/c1-10(4-7-17(13,14)8-10)12-9(15)11-5-3-6-16-2/h3-8H2,1-2H3,(H2,11,12,15)/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 296.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 7945367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).