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

C9H12ClN3O3S — CID 2843726

IUPAC(4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3S.ClH/c1-15-8-3-2-6(5-16-9(10)11)4-7(8)12(13)14;/h2-4H,5H2,1H3,(H3,10,11);1H
InChIKeyKZRCWKHGRBORIM-UHFFFAOYSA-N
MW277.73 g/mol
LogP2.15
Rot. Bonds4

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

(4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 2843726) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID2843726
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name(4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3S.ClH/c1-15-8-3-2-6(5-16-9(10)11)4-7(8)12(13)14;/h2-4H,5H2,1H3,(H3,10,11);1H
InChIKeyKZRCWKHGRBORIM-UHFFFAOYSA-N
XLogP2.15
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.15
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-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (CID 2843726) is (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is KZRCWKHGRBORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S.ClH/c1-15-8-3-2-6(5-16-9(10)11)4-7(8)12(13)14;/h2-4H,5H2,1H3,(H3,10,11);1H.
What are the key properties of (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
(4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 277.73 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 2843726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).