2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide

C14H15N5S2 — CID 65280715

IUPAC2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide
SMILESCC(C)c1nsc(-n2c(CC(N)=S)nc3ccccc32)n1
InChIInChI=1S/C14H15N5S2/c1-8(2)13-17-14(21-18-13)19-10-6-4-3-5-9(10)16-12(19)7-11(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20)
InChIKeyCDTAXJJNBWUCNW-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.83
Rot. Bonds4

About 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide

2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide (PubChem CID 65280715) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide
PubChem CID65280715
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide
SMILESCC(C)c1nsc(-n2c(CC(N)=S)nc3ccccc32)n1
InChIInChI=1S/C14H15N5S2/c1-8(2)13-17-14(21-18-13)19-10-6-4-3-5-9(10)16-12(19)7-11(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20)
InChIKeyCDTAXJJNBWUCNW-UHFFFAOYSA-N
XLogP2.83
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-pyridin-2-ylbenzimidazol-2-yl)ethanethioamide
CID 63637408
2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 63637570
2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide
CID 106973686
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
2-[1-(4,5-dimethyl-1,3-thiazol-2-yl)benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 77058048
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide (CID 65280715) is 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide is CC(C)c1nsc(-n2c(CC(N)=S)nc3ccccc32)n1.
What is the InChIKey of 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is CDTAXJJNBWUCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-8(2)13-17-14(21-18-13)19-10-6-4-3-5-9(10)16-12(19)7-11(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20).
What are the key properties of 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide?
2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 317.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 65280715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).