N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine

C10H17N3O2S — CID 65231063

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCc2cnc[nH]2)CC1
InChIInChI=1S/C10H17N3O2S/c14-16(15)5-2-9(3-6-16)12-4-1-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13)
InChIKeyCZSUBOBXZIBIDY-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.12
Rot. Bonds4

About N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine

N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 65231063) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID65231063
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCc2cnc[nH]2)CC1
InChIInChI=1S/C10H17N3O2S/c14-16(15)5-2-9(3-6-16)12-4-1-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13)
InChIKeyCZSUBOBXZIBIDY-UHFFFAOYSA-N
XLogP0.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexan-1-amine
CID 65230583
N-[2-(1H-imidazol-5-yl)ethyl]-1-pyridin-4-ylpiperidin-4-amine
CID 65231968
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658816
2-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexan-1-amine
CID 65232162
N-[2-(1H-imidazol-5-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 65232015
N-[2-(1H-imidazol-5-yl)ethyl]adamantan-2-amine
CID 65232016
N-[2-(1H-imidazol-5-yl)ethyl]-2-propyloxan-4-amine
CID 65230541
2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid
CID 154920970
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 15296546
1-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232163
1-cyclopentyl-3-[2-(1H-imidazol-5-yl)ethylamino]pyrrolidine-2,5-dione
CID 65231833
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-2-carboxamide
CID 65232472

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine (CID 65231063) is N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCCc2cnc[nH]2)CC1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is CZSUBOBXZIBIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c14-16(15)5-2-9(3-6-16)12-4-1-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 243.33 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 65231063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).