O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride

C8H10Cl2N2OS — CID 164664890

IUPACO-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride
SMILESCl.NNC(=S)OCc1ccccc1Cl
InChIInChI=1S/C8H9ClN2OS.ClH/c9-7-4-2-1-3-6(7)5-12-8(13)11-10;/h1-4H,5,10H2,(H,11,13);1H
InChIKeyNJPNXQIDGRCKCU-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.03
Rot. Bonds2

About O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride

O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride (PubChem CID 164664890) has the molecular formula C8H10Cl2N2OS and a molecular weight of 253.15 g/mol. Its IUPAC name is O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride.

Molecular Properties

Compound NameO-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride
PubChem CID164664890
Molecular FormulaC8H10Cl2N2OS
Molecular Weight253.15 g/mol
Exact Mass251.99
IUPAC NameO-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride
SMILESCl.NNC(=S)OCc1ccccc1Cl
InChIInChI=1S/C8H9ClN2OS.ClH/c9-7-4-2-1-3-6(7)5-12-8(13)11-10;/h1-4H,5,10H2,(H,11,13);1H
InChIKeyNJPNXQIDGRCKCU-UHFFFAOYSA-N
XLogP2.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride?
The IUPAC name of O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride (CID 164664890) is O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride.
What is the SMILES notation for O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride?
The canonical SMILES for O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride is Cl.NNC(=S)OCc1ccccc1Cl.
What is the InChIKey of O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride?
The InChIKey is NJPNXQIDGRCKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS.ClH/c9-7-4-2-1-3-6(7)5-12-8(13)11-10;/h1-4H,5,10H2,(H,11,13);1H.
What are the key properties of O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride?
O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride has a molecular weight of 253.15 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride is sourced from PubChem (CID 164664890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).