1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

C12H22N2O3S2 — CID 97306096

IUPAC1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@]1(CNC(=O)N[C@@H]2CCCS(=O)(=O)C2)CCCS1
InChIInChI=1S/C12H22N2O3S2/c1-12(5-3-6-18-12)9-13-11(15)14-10-4-2-7-19(16,17)8-10/h10H,2-9H2,1H3,(H2,13,14,15)/t10-,12-/m1/s1
InChIKeyVTYRAQBFKRPTBA-ZYHUDNBSSA-N
MW306.45 g/mol
LogP1.15
Rot. Bonds3

About 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97306096) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97306096
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@]1(CNC(=O)N[C@@H]2CCCS(=O)(=O)C2)CCCS1
InChIInChI=1S/C12H22N2O3S2/c1-12(5-3-6-18-12)9-13-11(15)14-10-4-2-7-19(16,17)8-10/h10H,2-9H2,1H3,(H2,13,14,15)/t10-,12-/m1/s1
InChIKeyVTYRAQBFKRPTBA-ZYHUDNBSSA-N
XLogP1.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (CID 97306096) is 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is C[C@]1(CNC(=O)N[C@@H]2CCCS(=O)(=O)C2)CCCS1.
What is the InChIKey of 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is VTYRAQBFKRPTBA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-12(5-3-6-18-12)9-13-11(15)14-10-4-2-7-19(16,17)8-10/h10H,2-9H2,1H3,(H2,13,14,15)/t10-,12-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 306.45 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothian-3-yl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97306096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).