methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride

C8H19ClN2O2S — CID 173292091

IUPACmethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride
SMILESCCOC(C/N=C(/N)SC)OCC.Cl
InChIInChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyILYVTCNITXHPPC-UHFFFAOYSA-N
MW242.77 g/mol
LogP1.49
Rot. Bonds6

About methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride

methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride (PubChem CID 173292091) has the molecular formula C8H19ClN2O2S and a molecular weight of 242.77 g/mol. Its IUPAC name is methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride
PubChem CID173292091
Molecular FormulaC8H19ClN2O2S
Molecular Weight242.77 g/mol
Exact Mass242.09
IUPAC Namemethyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride
SMILESCCOC(C/N=C(/N)SC)OCC.Cl
InChIInChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H
InChIKeyILYVTCNITXHPPC-UHFFFAOYSA-N
XLogP1.49
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(2,2-diethoxyethyl)carbamimidothioate
CID 15816903
methyl N'-ethylcarbamimidothioate;hydrochloride
CID 158305401
methyl 2,2-diethoxy-N-methylethanimidothioate
CID 53239500
methyl N'-hexylcarbamimidothioate
CID 157360407
N'-(2,2-diethoxyethyl)methanediimine
CID 10749464
methyl N'-prop-2-ynylcarbamimidothioate
CID 86157299
2,2-diethoxyethyldiazene
CID 59807361
3,3-diethoxypropyl carbamimidothioate
CID 81090658
N-(2,2-diethoxyethyl)-1-thiophen-2-ylethanimine
CID 14461470
diethoxymethanamine;hydrochloride
CID 175125355
4,4-diethoxybutanethioamide
CID 100936326
2,2-diethoxy-N'-hydroxyethanimidamide
CID 40607073

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride?
The IUPAC name of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride (CID 173292091) is methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride?
The canonical SMILES for methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride is CCOC(C/N=C(/N)SC)OCC.Cl.
What is the InChIKey of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride?
The InChIKey is ILYVTCNITXHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.ClH/c1-4-11-7(12-5-2)6-10-8(9)13-3;/h7H,4-6H2,1-3H3,(H2,9,10);1H.
What are the key properties of methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride?
methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride has a molecular weight of 242.77 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 173292091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).