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

C10H16N2O4S3 — CID 2023459

IUPAC1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@@]1(NC(=S)N[C@H]2C=CS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,17)/t8-,10+/m0/s1
InChIKeyCEWWISHOWWBADI-WCBMZHEXSA-N
MW324.45 g/mol
LogP-0.66
Rot. Bonds2

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

1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 2023459) has the molecular formula C10H16N2O4S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID2023459
Molecular FormulaC10H16N2O4S3
Molecular Weight324.45 g/mol
Exact Mass324.03
IUPAC Name1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESC[C@@]1(NC(=S)N[C@H]2C=CS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,17)/t8-,10+/m0/s1
InChIKeyCEWWISHOWWBADI-WCBMZHEXSA-N
XLogP-0.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 2023459) is 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is C[C@@]1(NC(=S)N[C@H]2C=CS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is CEWWISHOWWBADI-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,17)/t8-,10+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 324.45 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 2023459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).