1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine

C9H17N3S — CID 66229167

IUPAC1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
SMILESCCC(N)CSCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-2-9(10)7-13-6-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyMTPJNYRCLPPNHX-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.35
Rot. Bonds6

About 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine

1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine (PubChem CID 66229167) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
PubChem CID66229167
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
SMILESCCC(N)CSCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-2-9(10)7-13-6-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyMTPJNYRCLPPNHX-UHFFFAOYSA-N
XLogP1.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.35
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

4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66234833
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole
CID 139533873
1-imidazol-1-ylpentan-2-amine
CID 62041882
6-imidazol-1-ylhexan-3-ol
CID 106802503
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106442549
(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106443352
1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
CID 107740010
2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid
CID 66975197
sodium;1-butylimidazole;bromide
CID 175480877
1-(2-methylbutyl)imidazole
CID 59161437

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine (CID 66229167) is 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine is CCC(N)CSCCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The InChIKey is MTPJNYRCLPPNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-2-9(10)7-13-6-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3.
What are the key properties of 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine is sourced from PubChem (CID 66229167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).