O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate

C12H15NO4S2 — CID 102566974

IUPACO-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCOc1cccc(OC(=S)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO4S2/c1-16-10-3-2-4-11(7-10)17-12(18)13-9-5-6-19(14,15)8-9/h2-4,7,9H,5-6,8H2,1H3,(H,13,18)
InChIKeyBYHJXVMXWQCBEA-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.14
Rot. Bonds3

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

O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 102566974) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID102566974
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC NameO-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCOc1cccc(OC(=S)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO4S2/c1-16-10-3-2-4-11(7-10)17-12(18)13-9-5-6-19(14,15)8-9/h2-4,7,9H,5-6,8H2,1H3,(H,13,18)
InChIKeyBYHJXVMXWQCBEA-UHFFFAOYSA-N
XLogP1.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048157
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)pyridine-3,5-dicarboxamide
CID 109106519
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 94024614
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970

Frequently Asked Questions

What is the IUPAC name of O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate (CID 102566974) is O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate is COc1cccc(OC(=S)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is BYHJXVMXWQCBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-16-10-3-2-4-11(7-10)17-12(18)13-9-5-6-19(14,15)8-9/h2-4,7,9H,5-6,8H2,1H3,(H,13,18).
What are the key properties of O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 301.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 102566974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).