5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

C13H12N4OS2 — CID 1325662

IUPAC5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=Nc2nc3ccccc3[nH]2)sc1=S
InChIInChI=1S/C13H12N4OS2/c1-2-17-11(18)10(20-13(17)19)7-14-12-15-8-5-3-4-6-9(8)16-12/h3-7,18H,2H2,1H3,(H,15,16)
InChIKeyPALKEGCPIMFLDA-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.63
Rot. Bonds3

About 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 1325662) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID1325662
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=Nc2nc3ccccc3[nH]2)sc1=S
InChIInChI=1S/C13H12N4OS2/c1-2-17-11(18)10(20-13(17)19)7-14-12-15-8-5-3-4-6-9(8)16-12/h3-7,18H,2H2,1H3,(H,15,16)
InChIKeyPALKEGCPIMFLDA-UHFFFAOYSA-N
XLogP3.63
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812
3-(1H-benzimidazol-2-yldiazenyl)-1-ethylindol-2-ol
CID 3655965
4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-pentyl-1,3-thiazole-2-thione
CID 135398859
2-[(E)-1H-benzimidazol-2-yliminomethyl]-4,6-dibromophenol
CID 139085246
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 135895122
methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 4570410
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
2-(1H-benzimidazol-2-yl)-N'-ethylethanimidamide
CID 63640669
2-docosyl-1H-benzimidazole
CID 141189761
N-(1H-benzimidazol-2-yl)-2-methylprop-1-en-1-imine
CID 23341799

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (CID 1325662) is 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is CCn1c(O)c(C=Nc2nc3ccccc3[nH]2)sc1=S.
What is the InChIKey of 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is PALKEGCPIMFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-2-17-11(18)10(20-13(17)19)7-14-12-15-8-5-3-4-6-9(8)16-12/h3-7,18H,2H2,1H3,(H,15,16).
What are the key properties of 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 304.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yliminomethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 1325662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).