2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide

C9H15N3OS — CID 100708912

IUPAC2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSCCCn1ccnc1
InChIInChI=1S/C9H15N3OS/c1-10-9(13)7-14-6-2-4-12-5-3-11-8-12/h3,5,8H,2,4,6-7H2,1H3,(H,10,13)
InChIKeyCRFALHJRVFMAQS-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.75
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide

2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide (PubChem CID 100708912) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
PubChem CID100708912
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSCCCn1ccnc1
InChIInChI=1S/C9H15N3OS/c1-10-9(13)7-14-6-2-4-12-5-3-11-8-12/h3,5,8H,2,4,6-7H2,1H3,(H,10,13)
InChIKeyCRFALHJRVFMAQS-UHFFFAOYSA-N
XLogP0.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-imidazol-1-yl-N-methylnonanamide
CID 12803322
2-(3-imidazol-1-ylpropylsulfanyl)ethanol
CID 61492872
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
4-imidazol-1-ylbutylhydrazine
CID 86114724
methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
CID 107776266
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide (CID 100708912) is 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide is CNC(=O)CSCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide?
The InChIKey is CRFALHJRVFMAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-10-9(13)7-14-6-2-4-12-5-3-11-8-12/h3,5,8H,2,4,6-7H2,1H3,(H,10,13).
What are the key properties of 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide?
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide has a molecular weight of 213.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 100708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).