4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine

C9H17N3S — CID 66234833

IUPAC4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-9(10)2-6-13-7-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyNMIVOPHGNONIHJ-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.35
Rot. Bonds6

About 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine

4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine (PubChem CID 66234833) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
PubChem CID66234833
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCn1ccnc1
InChIInChI=1S/C9H17N3S/c1-9(10)2-6-13-7-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3
InChIKeyNMIVOPHGNONIHJ-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

1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66229167
1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole
CID 139533873
4-(3-imidazol-1-ylpropylsulfinyl)butan-2-amine
CID 81194475
1-(7-methyloctyl)imidazole
CID 59001100
1-(3,6-dimethylheptyl)imidazole
CID 143241697
6-imidazol-1-yl-3-methylhexan-1-ol
CID 144712002
2-(3-imidazol-1-ylpropylsulfanyl)ethanol
CID 61492872
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
1-(5-imidazol-1-ylpentan-2-yl)imidazole
CID 174937181
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine (CID 66234833) is 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine is CC(N)CCSCCn1ccnc1.
What is the InChIKey of 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
The InChIKey is NMIVOPHGNONIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(10)2-6-13-7-5-12-4-3-11-8-12/h3-4,8-9H,2,5-7,10H2,1H3.
What are the key properties of 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine?
4-(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 4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine is sourced from PubChem (CID 66234833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).