N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine

C12H21N3S — CID 115723460

IUPACN-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine
SMILESCc1nccn1CCCCNC1CCSC1
InChIInChI=1S/C12H21N3S/c1-11-13-6-8-15(11)7-3-2-5-14-12-4-9-16-10-12/h6,8,12,14H,2-5,7,9-10H2,1H3
InChIKeyRSQOFKQTYSHZIP-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.07
Rot. Bonds6

About N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine

N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine (PubChem CID 115723460) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine
PubChem CID115723460
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine
SMILESCc1nccn1CCCCNC1CCSC1
InChIInChI=1S/C12H21N3S/c1-11-13-6-8-15(11)7-3-2-5-14-12-4-9-16-10-12/h6,8,12,14H,2-5,7,9-10H2,1H3
InChIKeyRSQOFKQTYSHZIP-UHFFFAOYSA-N
XLogP2.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.07
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

N-[4-(2-methylimidazol-1-yl)butyl]cyclopentanamine
CID 115654607
N-pentylthiolan-3-amine
CID 43177655
9-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471446
3-(2-methylimidazol-1-yl)propylhydrazine
CID 123546273
5-(thiolan-3-ylamino)pentanamide
CID 106233737
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
1-methyl-N-(thiolan-3-yl)imidazol-2-amine
CID 103063471
N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine
CID 115727070
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
CID 115895157
N-[2-(2-methylimidazol-1-yl)ethyl]-2-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815696
1-(16-fluorohexadecyl)-2-methylimidazole
CID 164834559
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine?
The IUPAC name of N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine (CID 115723460) is N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine.
What is the SMILES notation for N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine?
The canonical SMILES for N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine is Cc1nccn1CCCCNC1CCSC1.
What is the InChIKey of N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine?
The InChIKey is RSQOFKQTYSHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-11-13-6-8-15(11)7-3-2-5-14-12-4-9-16-10-12/h6,8,12,14H,2-5,7,9-10H2,1H3.
What are the key properties of N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine?
N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine is sourced from PubChem (CID 115723460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).