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

C13H21NS2 — CID 80600144

IUPACN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1cc(CNCC2CCCCS2)c(C)s1
InChIInChI=1S/C13H21NS2/c1-10-7-12(11(2)16-10)8-14-9-13-5-3-4-6-15-13/h7,13-14H,3-6,8-9H2,1-2H3
InChIKeyYWXPVRUNQIZUCT-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.74
Rot. Bonds4

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

N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600144) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600144
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1cc(CNCC2CCCCS2)c(C)s1
InChIInChI=1S/C13H21NS2/c1-10-7-12(11(2)16-10)8-14-9-13-5-3-4-6-15-13/h7,13-14H,3-6,8-9H2,1-2H3
InChIKeyYWXPVRUNQIZUCT-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine (CID 80600144) is N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine is Cc1cc(CNCC2CCCCS2)c(C)s1.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is YWXPVRUNQIZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-10-7-12(11(2)16-10)8-14-9-13-5-3-4-6-15-13/h7,13-14H,3-6,8-9H2,1-2H3.
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 255.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).