N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine

C13H21NOS2 — CID 54981912

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine
SMILESCc1cc(C(C)NC2CCS(=O)CC2)c(C)s1
InChIInChI=1S/C13H21NOS2/c1-9-8-13(11(3)16-9)10(2)14-12-4-6-17(15)7-5-12/h8,10,12,14H,4-7H2,1-3H3
InChIKeyXUSBXWCKFARKIS-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.93
Rot. Bonds3

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine (PubChem CID 54981912) has the molecular formula C13H21NOS2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine
PubChem CID54981912
Molecular FormulaC13H21NOS2
Molecular Weight271.45 g/mol
Exact Mass271.11
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine
SMILESCc1cc(C(C)NC2CCS(=O)CC2)c(C)s1
InChIInChI=1S/C13H21NOS2/c1-9-8-13(11(3)16-9)10(2)14-12-4-6-17(15)7-5-12/h8,10,12,14H,4-7H2,1-3H3
InChIKeyXUSBXWCKFARKIS-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexanamine
CID 43096415
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43730358
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 43628723
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methoxycyclobutan-1-amine
CID 104584449
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43432492
N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81349741
N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981846
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-oxothian-4-amine
CID 54981247
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97232289
N-[1-(2,5-dimethylthiophen-3-yl)-2-methylpropyl]oxan-4-amine
CID 84587806

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine (CID 54981912) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine is Cc1cc(C(C)NC2CCS(=O)CC2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine?
The InChIKey is XUSBXWCKFARKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS2/c1-9-8-13(11(3)16-9)10(2)14-12-4-6-17(15)7-5-12/h8,10,12,14H,4-7H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine has a molecular weight of 271.45 g/mol, XLogP of 2.93, 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-dimethylthiophen-3-yl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 54981912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).