O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate

C10H14N2O2S3 — CID 4832471

IUPACO-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C10H14N2O2S3/c1-4-14-10(15)16-5-8(13)12-9-11-6(2)7(3)17-9/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyKLXPSPAVOPNDDU-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.75
Rot. Bonds4

About O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 4832471) has the molecular formula C10H14N2O2S3 and a molecular weight of 290.44 g/mol. Its IUPAC name is O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate
PubChem CID4832471
Molecular FormulaC10H14N2O2S3
Molecular Weight290.44 g/mol
Exact Mass290.02
IUPAC NameO-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C10H14N2O2S3/c1-4-14-10(15)16-5-8(13)12-9-11-6(2)7(3)17-9/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyKLXPSPAVOPNDDU-UHFFFAOYSA-N
XLogP2.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate (CID 4832471) is O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is KLXPSPAVOPNDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S3/c1-4-14-10(15)16-5-8(13)12-9-11-6(2)7(3)17-9/h4-5H2,1-3H3,(H,11,12,13).
What are the key properties of O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 290.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 4832471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).