1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine

C12H19N3S — CID 105499596

IUPAC1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine
SMILESNC1(c2ncc(C3CCCSC3)[nH]2)CCC1
InChIInChI=1S/C12H19N3S/c13-12(4-2-5-12)11-14-7-10(15-11)9-3-1-6-16-8-9/h7,9H,1-6,8,13H2,(H,14,15)
InChIKeyRDAAIEVRIKGMBO-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.36
Rot. Bonds2

About 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine

1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine (PubChem CID 105499596) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine
PubChem CID105499596
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine
SMILESNC1(c2ncc(C3CCCSC3)[nH]2)CCC1
InChIInChI=1S/C12H19N3S/c13-12(4-2-5-12)11-14-7-10(15-11)9-3-1-6-16-8-9/h7,9H,1-6,8,13H2,(H,14,15)
InChIKeyRDAAIEVRIKGMBO-UHFFFAOYSA-N
XLogP2.36
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine (CID 105499596) is 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine is NC1(c2ncc(C3CCCSC3)[nH]2)CCC1.
What is the InChIKey of 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine?
The InChIKey is RDAAIEVRIKGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c13-12(4-2-5-12)11-14-7-10(15-11)9-3-1-6-16-8-9/h7,9H,1-6,8,13H2,(H,14,15).
What are the key properties of 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine?
1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine has a molecular weight of 237.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thian-3-yl)-1H-imidazol-2-yl]cyclobutan-1-amine is sourced from PubChem (CID 105499596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).