S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate

C16H15N3OS — CID 3068383

IUPACS-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate
SMILESCc1ccccc1NCC(=O)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N3OS/c1-11-6-2-3-7-12(11)17-10-15(20)21-16-18-13-8-4-5-9-14(13)19-16/h2-9,17H,10H2,1H3,(H,18,19)
InChIKeyDUIVDAQNVYDUTJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.60
Rot. Bonds4

About S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate

S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate (PubChem CID 3068383) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate.

Molecular Properties

Compound NameS-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate
PubChem CID3068383
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC NameS-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate
SMILESCc1ccccc1NCC(=O)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N3OS/c1-11-6-2-3-7-12(11)17-10-15(20)21-16-18-13-8-4-5-9-14(13)19-16/h2-9,17H,10H2,1H3,(H,18,19)
InChIKeyDUIVDAQNVYDUTJ-UHFFFAOYSA-N
XLogP3.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 42270862
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
N-(2-methylphenyl)-1H-benzimidazol-2-amine
CID 923872
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
N-(2-methylphenyl)-1H-benzimidazol-2-amine;hydrochloride
CID 22288832

Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate?
The IUPAC name of S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate (CID 3068383) is S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate.
What is the SMILES notation for S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate?
The canonical SMILES for S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate is Cc1ccccc1NCC(=O)Sc1nc2ccccc2[nH]1.
What is the InChIKey of S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate?
The InChIKey is DUIVDAQNVYDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-6-2-3-7-12(11)17-10-15(20)21-16-18-13-8-4-5-9-14(13)19-16/h2-9,17H,10H2,1H3,(H,18,19).
What are the key properties of S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate?
S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate has a molecular weight of 297.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate is sourced from PubChem (CID 3068383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).