N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine

C13H23N3S — CID 50982954

IUPACN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine
SMILESCC(C)Cn1cncc1CNC1CCSCC1
InChIInChI=1S/C13H23N3S/c1-11(2)9-16-10-14-7-13(16)8-15-12-3-5-17-6-4-12/h7,10-12,15H,3-6,8-9H2,1-2H3
InChIKeyLYBOWPGPDWRLRM-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.52
Rot. Bonds5

About N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine

N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine (PubChem CID 50982954) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine
PubChem CID50982954
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine
SMILESCC(C)Cn1cncc1CNC1CCSCC1
InChIInChI=1S/C13H23N3S/c1-11(2)9-16-10-14-7-13(16)8-15-12-3-5-17-6-4-12/h7,10-12,15H,3-6,8-9H2,1-2H3
InChIKeyLYBOWPGPDWRLRM-UHFFFAOYSA-N
XLogP2.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine?
The IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine (CID 50982954) is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine is CC(C)Cn1cncc1CNC1CCSCC1.
What is the InChIKey of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine?
The InChIKey is LYBOWPGPDWRLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11(2)9-16-10-14-7-13(16)8-15-12-3-5-17-6-4-12/h7,10-12,15H,3-6,8-9H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine?
N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine has a molecular weight of 253.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thian-4-amine is sourced from PubChem (CID 50982954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).