N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

C14H19NS2 — CID 115719938

IUPACN-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCC1CCSCC1
InChIInChI=1S/C14H19NS2/c1-2-4-14-12(3-1)13(10-17-14)15-9-11-5-7-16-8-6-11/h1-4,11,13,15H,5-10H2
InChIKeyMFGSRDKZEVZDAW-UHFFFAOYSA-N
MW265.45 g/mol
LogP3.57
Rot. Bonds3

About N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 115719938) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID115719938
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC NameN-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCC1CCSCC1
InChIInChI=1S/C14H19NS2/c1-2-4-14-12(3-1)13(10-17-14)15-9-11-5-7-16-8-6-11/h1-4,11,13,15H,5-10H2
InChIKeyMFGSRDKZEVZDAW-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 115719938) is N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is c1ccc2c(c1)SCC2NCC1CCSCC1.
What is the InChIKey of N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is MFGSRDKZEVZDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c1-2-4-14-12(3-1)13(10-17-14)15-9-11-5-7-16-8-6-11/h1-4,11,13,15H,5-10H2.
What are the key properties of N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 265.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 115719938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).