(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride

C10H14ClN3O3S — CID 2843884

IUPAC(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O3S.ClH/c1-2-16-9-4-3-7(6-17-10(11)12)5-8(9)13(14)15;/h3-5H,2,6H2,1H3,(H3,11,12);1H
InChIKeyFVVJLPABEVIZDT-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.54
Rot. Bonds5

About (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride

(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 2843884) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID2843884
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O3S.ClH/c1-2-16-9-4-3-7(6-17-10(11)12)5-8(9)13(14)15;/h3-5H,2,6H2,1H3,(H3,11,12);1H
InChIKeyFVVJLPABEVIZDT-UHFFFAOYSA-N
XLogP2.54
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (CID 2843884) is (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(OCC)c([N+](=O)[O-])c1.
What is the InChIKey of (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is FVVJLPABEVIZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S.ClH/c1-2-16-9-4-3-7(6-17-10(11)12)5-8(9)13(14)15;/h3-5H,2,6H2,1H3,(H3,11,12);1H.
What are the key properties of (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
(4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 291.76 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 2843884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).