2-[(2-phenylethanethioyl)amino]ethyl nitrate

C10H12N2O3S — CID 86750043

IUPAC2-[(2-phenylethanethioyl)amino]ethyl nitrate
SMILESO=[N+]([O-])OCCNC(=S)Cc1ccccc1
InChIInChI=1S/C10H12N2O3S/c13-12(14)15-7-6-11-10(16)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,16)
InChIKeyZSQCSKUOONQQPU-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.35
Rot. Bonds6

About 2-[(2-phenylethanethioyl)amino]ethyl nitrate

2-[(2-phenylethanethioyl)amino]ethyl nitrate (PubChem CID 86750043) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[(2-phenylethanethioyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[(2-phenylethanethioyl)amino]ethyl nitrate
PubChem CID86750043
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[(2-phenylethanethioyl)amino]ethyl nitrate
SMILESO=[N+]([O-])OCCNC(=S)Cc1ccccc1
InChIInChI=1S/C10H12N2O3S/c13-12(14)15-7-6-11-10(16)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,16)
InChIKeyZSQCSKUOONQQPU-UHFFFAOYSA-N
XLogP1.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-benzamidoethyl nitrate
CID 10536408
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
O-nitro 2-phenylethanethioate
CID 139654311
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
anilinomethyl nitrate
CID 87550626
nitro 2-oxo-3-phenylpropanoate
CID 54202175
N-(2-phenylethanethioyl)acetamide
CID 130016575
phenylmethoxymethyl nitrate
CID 152715822
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylethanethioyl)amino]ethyl nitrate?
The IUPAC name of 2-[(2-phenylethanethioyl)amino]ethyl nitrate (CID 86750043) is 2-[(2-phenylethanethioyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[(2-phenylethanethioyl)amino]ethyl nitrate?
The canonical SMILES for 2-[(2-phenylethanethioyl)amino]ethyl nitrate is O=[N+]([O-])OCCNC(=S)Cc1ccccc1.
What is the InChIKey of 2-[(2-phenylethanethioyl)amino]ethyl nitrate?
The InChIKey is ZSQCSKUOONQQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-12(14)15-7-6-11-10(16)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,16).
What are the key properties of 2-[(2-phenylethanethioyl)amino]ethyl nitrate?
2-[(2-phenylethanethioyl)amino]ethyl nitrate has a molecular weight of 240.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylethanethioyl)amino]ethyl nitrate is sourced from PubChem (CID 86750043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).