ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine

C13H20N2O3S2 — CID 90659521

IUPACethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine
SMILESCCOC(=O)SC(=S)OCC.Cc1cccc(N)c1N
InChIInChI=1S/C7H10N2.C6H10O3S2/c1-5-3-2-4-6(8)7(5)9;1-3-8-5(7)11-6(10)9-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3
InChIKeyCGBFYTHINUDWDN-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.36
Rot. Bonds2

About ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine

ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine (PubChem CID 90659521) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Nameethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine
PubChem CID90659521
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Nameethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine
SMILESCCOC(=O)SC(=S)OCC.Cc1cccc(N)c1N
InChIInChI=1S/C7H10N2.C6H10O3S2/c1-5-3-2-4-6(8)7(5)9;1-3-8-5(7)11-6(10)9-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3
InChIKeyCGBFYTHINUDWDN-UHFFFAOYSA-N
XLogP3.36
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine?
The IUPAC name of ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine (CID 90659521) is ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine.
What is the SMILES notation for ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine?
The canonical SMILES for ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine is CCOC(=O)SC(=S)OCC.Cc1cccc(N)c1N.
What is the InChIKey of ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine?
The InChIKey is CGBFYTHINUDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H10O3S2/c1-5-3-2-4-6(8)7(5)9;1-3-8-5(7)11-6(10)9-4-2/h2-4H,8-9H2,1H3;3-4H2,1-2H3.
What are the key properties of ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine?
ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine has a molecular weight of 316.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine is sourced from PubChem (CID 90659521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).