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

C13H17NO4S2 — CID 102566969

IUPACO-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCOc1cccc(OC(=S)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO4S2/c1-17-11-3-2-4-12(7-11)18-13(19)14-8-10-5-6-20(15,16)9-10/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,19)
InChIKeyILQKAAWTDMCYHV-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.38
Rot. Bonds4

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

O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (PubChem CID 102566969) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
PubChem CID102566969
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameO-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCOc1cccc(OC(=S)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO4S2/c1-17-11-3-2-4-12(7-11)18-13(19)14-8-10-5-6-20(15,16)9-10/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,19)
InChIKeyILQKAAWTDMCYHV-UHFFFAOYSA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.38
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-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566946
O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 102566974
naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827357
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
CID 94067645
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 61057213
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43827882
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925636

Frequently Asked Questions

What is the IUPAC name of O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The IUPAC name of O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (CID 102566969) is O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.
What is the SMILES notation for O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The canonical SMILES for O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is COc1cccc(OC(=S)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The InChIKey is ILQKAAWTDMCYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-17-11-3-2-4-12(7-11)18-13(19)14-8-10-5-6-20(15,16)9-10/h2-4,7,10H,5-6,8-9H2,1H3,(H,14,19).
What are the key properties of O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate has a molecular weight of 315.42 g/mol, XLogP of 1.38, 4 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)methyl]carbamothioate is sourced from PubChem (CID 102566969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).