N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine

C12H21N3S — CID 79948121

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCCc1cnc[nH]1
InChIInChI=1S/C12H21N3S/c1-12(2)4-6-16-8-11(12)14-5-3-10-7-13-9-15-10/h7,9,11,14H,3-6,8H2,1-2H3,(H,13,15)
InChIKeyJOGVDHDHYVQQTN-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.07
Rot. Bonds4

About N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine

N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine (PubChem CID 79948121) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine
PubChem CID79948121
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCCc1cnc[nH]1
InChIInChI=1S/C12H21N3S/c1-12(2)4-6-16-8-11(12)14-5-3-10-7-13-9-15-10/h7,9,11,14H,3-6,8H2,1-2H3,(H,13,15)
InChIKeyJOGVDHDHYVQQTN-UHFFFAOYSA-N
XLogP2.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-N-[2-(1H-imidazol-5-yl)ethyl]spiro[3.3]heptan-1-amine
CID 65294827
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658816
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701215
N-[2-(1H-imidazol-5-yl)ethyl]adamantan-2-amine
CID 65232016
4-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexan-1-amine
CID 65230583
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
N-[2-(1H-imidazol-5-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 65232015
N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine
CID 65231063
2-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexan-1-amine
CID 65232162
N-[2-(1H-imidazol-5-yl)ethyl]-2-propyloxan-4-amine
CID 65230541
N-(1H-imidazol-5-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358490
N'-[2-(1H-imidazol-5-yl)ethyl]-N-methylethane-1,2-diamine
CID 102056012

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine (CID 79948121) is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is JOGVDHDHYVQQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(2)4-6-16-8-11(12)14-5-3-10-7-13-9-15-10/h7,9,11,14H,3-6,8H2,1-2H3,(H,13,15).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).