O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate

C8H15NO3S2 — CID 16637214

IUPACO-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC(C)OC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO3S2/c1-6(2)12-8(13)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,13)
InChIKeyWRRQLQWWNFGYKO-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.47
Rot. Bonds2

About O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate

O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 16637214) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID16637214
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC NameO-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC(C)OC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO3S2/c1-6(2)12-8(13)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,13)
InChIKeyWRRQLQWWNFGYKO-UHFFFAOYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
CID 170117431
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854128
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate (CID 16637214) is O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate is CC(C)OC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is WRRQLQWWNFGYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S2/c1-6(2)12-8(13)9-7-3-4-14(10,11)5-7/h6-7H,3-5H2,1-2H3,(H,9,13).
What are the key properties of O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate?
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 237.35 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 16637214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).