1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea

C10H18N2O5S2 — CID 1380495

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13)/t8-,10+/m1/s1
InChIKeyGZHRVYXTBFWKGI-SCZZXKLOSA-N
MW310.40 g/mol
LogP-0.95
Rot. Bonds2

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (PubChem CID 1380495) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
PubChem CID1380495
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13)/t8-,10+/m1/s1
InChIKeyGZHRVYXTBFWKGI-SCZZXKLOSA-N
XLogP-0.95
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
1,3-Bis(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3152345
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(1-Ethylsulfonylpropan-2-yl)-3-(3-methylpentan-3-yl)urea
CID 75381969
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97098341

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (CID 1380495) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is C[C@]1(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The InChIKey is GZHRVYXTBFWKGI-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13)/t8-,10+/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea has a molecular weight of 310.40 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 1380495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).