N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine

C13H21NOS — CID 62870946

IUPACN-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine
SMILESCc1cc(C(C)NC2CCCSC2)c(C)o1
InChIInChI=1S/C13H21NOS/c1-9-7-13(11(3)15-9)10(2)14-12-5-4-6-16-8-12/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeyKJKCKVLHKADKRO-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.44
Rot. Bonds3

About N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine

N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine (PubChem CID 62870946) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine
PubChem CID62870946
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine
SMILESCc1cc(C(C)NC2CCCSC2)c(C)o1
InChIInChI=1S/C13H21NOS/c1-9-7-13(11(3)15-9)10(2)14-12-5-4-6-16-8-12/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeyKJKCKVLHKADKRO-UHFFFAOYSA-N
XLogP3.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[1-(2,5-dimethylfuran-3-yl)ethyl]cyclohexane-1,3-diamine
CID 79459068
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-ethylcycloheptan-1-amine
CID 65083318
N-[1-(2,5-dimethylfuran-3-yl)ethyl]pyrrolidin-3-amine
CID 79741678
(1R)-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-4-methylcyclohex-3-en-1-amine
CID 124850379
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,2-dimethylcyclohexan-1-amine
CID 79836949
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
CID 107715457
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43121203
N-[1-(2,5-dimethylfuran-3-yl)ethyl]cyclohex-2-en-1-amine
CID 104579144

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine (CID 62870946) is N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine is Cc1cc(C(C)NC2CCCSC2)c(C)o1.
What is the InChIKey of N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine?
The InChIKey is KJKCKVLHKADKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9-7-13(11(3)15-9)10(2)14-12-5-4-6-16-8-12/h7,10,12,14H,4-6,8H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine?
N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine has a molecular weight of 239.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylfuran-3-yl)ethyl]thian-3-amine is sourced from PubChem (CID 62870946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).