ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde

C12H26N2OS2 — CID 143328323

IUPACethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde
SMILESCC.CC.CC.O=Cc1cnc(NCCS)s1
InChIInChI=1S/C6H8N2OS2.3C2H6/c9-4-5-3-8-6(11-5)7-1-2-10;3*1-2/h3-4,10H,1-2H2,(H,7,8);3*1-2H3
InChIKeyDIMCGQDDMZTULD-UHFFFAOYSA-N
MW278.49 g/mol
LogP4.38
Rot. Bonds4

About ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde

ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde (PubChem CID 143328323) has the molecular formula C12H26N2OS2 and a molecular weight of 278.49 g/mol. Its IUPAC name is ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Nameethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde
PubChem CID143328323
Molecular FormulaC12H26N2OS2
Molecular Weight278.49 g/mol
Exact Mass278.15
IUPAC Nameethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde
SMILESCC.CC.CC.O=Cc1cnc(NCCS)s1
InChIInChI=1S/C6H8N2OS2.3C2H6/c9-4-5-3-8-6(11-5)7-1-2-10;3*1-2/h3-4,10H,1-2H2,(H,7,8);3*1-2H3
InChIKeyDIMCGQDDMZTULD-UHFFFAOYSA-N
XLogP4.38
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-1,3-thiazole-5-carbaldehyde
CID 82416119
2-[2-[(5-formyl-1,3-thiazol-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxamide
CID 123581458
(2S)-2-[[(2S)-2-[[2-[(5-formyl-1,3-thiazol-2-yl)amino]acetyl]amino]propanoyl]amino]propanoic acid
CID 86700127
2-[(6-chloro-3-pyridinyl)methylamino]-1,3-thiazole-5-carbaldehyde
CID 88946989
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-thiazole-5-carbaldehyde
CID 88947185
2-(3,5-dimethoxyanilino)-1,3-thiazole-5-carbaldehyde
CID 130458792
N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane
CID 163681117
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid
CID 118370128
2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 45084000
2-(1,3-thiazol-2-ylamino)ethanethiol
CID 88739405
4-chloro-N-(5-formyl-1,3-thiazol-2-yl)benzamide
CID 71423986

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde (CID 143328323) is ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde is CC.CC.CC.O=Cc1cnc(NCCS)s1.
What is the InChIKey of ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde?
The InChIKey is DIMCGQDDMZTULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS2.3C2H6/c9-4-5-3-8-6(11-5)7-1-2-10;3*1-2/h3-4,10H,1-2H2,(H,7,8);3*1-2H3.
What are the key properties of ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde?
ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde has a molecular weight of 278.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 143328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).