2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide

C12H16N4OS — CID 63581693

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
SMILESCC(C)C(Sc1nc2ccccc2[nH]1)C(=O)NN
InChIInChI=1S/C12H16N4OS/c1-7(2)10(11(17)16-13)18-12-14-8-5-3-4-6-9(8)15-12/h3-7,10H,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyINJODHMLWZVDMK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.67
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide

2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide (PubChem CID 63581693) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
PubChem CID63581693
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
SMILESCC(C)C(Sc1nc2ccccc2[nH]1)C(=O)NN
InChIInChI=1S/C12H16N4OS/c1-7(2)10(11(17)16-13)18-12-14-8-5-3-4-6-9(8)15-12/h3-7,10H,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyINJODHMLWZVDMK-UHFFFAOYSA-N
XLogP1.67
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
CID 173429813
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide (CID 63581693) is 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide is CC(C)C(Sc1nc2ccccc2[nH]1)C(=O)NN.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide?
The InChIKey is INJODHMLWZVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7(2)10(11(17)16-13)18-12-14-8-5-3-4-6-9(8)15-12/h3-7,10H,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide?
2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide has a molecular weight of 264.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide is sourced from PubChem (CID 63581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).