O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate

C9H12N2O3S2 — CID 88792668

IUPACO-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H12N2O3S2/c1-10(2)9(15)14-7(6-11(12)13)8-4-3-5-16-8/h3-5,7H,6H2,1-2H3
InChIKeyPNCHFNOYXXBVJD-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.93
Rot. Bonds4

About O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate

O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate (PubChem CID 88792668) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
PubChem CID88792668
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC NameO-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C9H12N2O3S2/c1-10(2)9(15)14-7(6-11(12)13)8-4-3-5-16-8/h3-5,7H,6H2,1-2H3
InChIKeyPNCHFNOYXXBVJD-UHFFFAOYSA-N
XLogP1.93
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate
CID 173445874
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
CID 173445791
(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane
CID 134999487
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
CID 132557861
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
(3R)-3-hydroxy-N,N-dimethyl-3-thiophen-2-ylpropanamide
CID 141411439
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320

Frequently Asked Questions

What is the IUPAC name of O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate (CID 88792668) is O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate is CN(C)C(=S)OC(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate?
The InChIKey is PNCHFNOYXXBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-10(2)9(15)14-7(6-11(12)13)8-4-3-5-16-8/h3-5,7H,6H2,1-2H3.
What are the key properties of O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate?
O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate has a molecular weight of 260.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 88792668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).