methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate

C10H18N4O5S2 — CID 6152728

IUPACmethyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCOC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C
InChIInChI=1S/C10H18N4O5S2/c1-12(2)8(15)7(20-6)11-19-10(17)14(4)21-13(3)9(16)18-5/h1-6H3/b11-7-
InChIKeyYTYMBOZMZJZVAY-XFFZJAGNSA-N
MW338.41 g/mol
LogP1.08
Rot. Bonds3

About methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate

methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate (PubChem CID 6152728) has the molecular formula C10H18N4O5S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
PubChem CID6152728
Molecular FormulaC10H18N4O5S2
Molecular Weight338.41 g/mol
Exact Mass338.07
IUPAC Namemethyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCOC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C
InChIInChI=1S/C10H18N4O5S2/c1-12(2)8(15)7(20-6)11-19-10(17)14(4)21-13(3)9(16)18-5/h1-6H3/b11-7-
InChIKeyYTYMBOZMZJZVAY-XFFZJAGNSA-N
XLogP1.08
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The IUPAC name of methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate (CID 6152728) is methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate is COC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C.
What is the InChIKey of methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The InChIKey is YTYMBOZMZJZVAY-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H18N4O5S2/c1-12(2)8(15)7(20-6)11-19-10(17)14(4)21-13(3)9(16)18-5/h1-6H3/b11-7-.
What are the key properties of methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate has a molecular weight of 338.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(dimethylamino)-N-[[methoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate is sourced from PubChem (CID 6152728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).