O-(3-nitrophenyl) carbamothioate

C7H6N2O3S — CID 56992342

IUPACO-(3-nitrophenyl) carbamothioate
SMILESNC(=S)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O3S/c8-7(13)12-6-3-1-2-5(4-6)9(10)11/h1-4H,(H2,8,13)
InChIKeyQEWCKWNVQVZMME-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.22
Rot. Bonds2

About O-(3-nitrophenyl) carbamothioate

O-(3-nitrophenyl) carbamothioate (PubChem CID 56992342) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is O-(3-nitrophenyl) carbamothioate.

Molecular Properties

Compound NameO-(3-nitrophenyl) carbamothioate
PubChem CID56992342
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC NameO-(3-nitrophenyl) carbamothioate
SMILESNC(=S)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H6N2O3S/c8-7(13)12-6-3-1-2-5(4-6)9(10)11/h1-4H,(H2,8,13)
InChIKeyQEWCKWNVQVZMME-UHFFFAOYSA-N
XLogP1.22
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
bis(3-nitrophenyl) hexanedioate
CID 139641795
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2827911
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835

Frequently Asked Questions

What is the IUPAC name of O-(3-nitrophenyl) carbamothioate?
The IUPAC name of O-(3-nitrophenyl) carbamothioate (CID 56992342) is O-(3-nitrophenyl) carbamothioate.
What is the SMILES notation for O-(3-nitrophenyl) carbamothioate?
The canonical SMILES for O-(3-nitrophenyl) carbamothioate is NC(=S)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of O-(3-nitrophenyl) carbamothioate?
The InChIKey is QEWCKWNVQVZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-7(13)12-6-3-1-2-5(4-6)9(10)11/h1-4H,(H2,8,13).
What are the key properties of O-(3-nitrophenyl) carbamothioate?
O-(3-nitrophenyl) carbamothioate has a molecular weight of 198.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-nitrophenyl) carbamothioate is sourced from PubChem (CID 56992342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).