N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate

C6H10NO3S2- — CID 7059128

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
SMILESCN(C(=O)[S-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO3S2/c1-7(6(8)11)5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,8,11)/p-1/t5-/m1/s1
InChIKeyJEFNCFDHXFVOTJ-RXMQYKEDSA-M
MW208.28 g/mol
LogP-0.23
Rot. Bonds1

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate (PubChem CID 7059128) has the molecular formula C6H10NO3S2- and a molecular weight of 208.28 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
PubChem CID7059128
Molecular FormulaC6H10NO3S2-
Molecular Weight208.28 g/mol
Exact Mass208.01
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
SMILESCN(C(=O)[S-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO3S2/c1-7(6(8)11)5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,8,11)/p-1/t5-/m1/s1
InChIKeyJEFNCFDHXFVOTJ-RXMQYKEDSA-M
XLogP-0.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate (CID 7059128) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate is CN(C(=O)[S-])[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate?
The InChIKey is JEFNCFDHXFVOTJ-RXMQYKEDSA-M. The full InChI is InChI=1S/C6H11NO3S2/c1-7(6(8)11)5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H,8,11)/p-1/t5-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate has a molecular weight of 208.28 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate is sourced from PubChem (CID 7059128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).