N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine

C15H26N2S — CID 80599879

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCn1c(C)cc(CNCC2CCCCS2)c1C
InChIInChI=1S/C15H26N2S/c1-4-17-12(2)9-14(13(17)3)10-16-11-15-7-5-6-8-18-15/h9,15-16H,4-8,10-11H2,1-3H3
InChIKeyNTBRTCNJFPDZIP-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.50
Rot. Bonds5

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80599879) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80599879
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCn1c(C)cc(CNCC2CCCCS2)c1C
InChIInChI=1S/C15H26N2S/c1-4-17-12(2)9-14(13(17)3)10-16-11-15-7-5-6-8-18-15/h9,15-16H,4-8,10-11H2,1-3H3
InChIKeyNTBRTCNJFPDZIP-UHFFFAOYSA-N
XLogP3.50
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine (CID 80599879) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine is CCn1c(C)cc(CNCC2CCCCS2)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is NTBRTCNJFPDZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-17-12(2)9-14(13(17)3)10-16-11-15-7-5-6-8-18-15/h9,15-16H,4-8,10-11H2,1-3H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 266.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80599879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).