2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine

C12H15NS2 — CID 117172912

IUPAC2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
SMILESCC(C)SCc1cc2c(N)cccc2s1
InChIInChI=1S/C12H15NS2/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7,13H2,1-2H3
InChIKeyLTAKEODHZHXVQN-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.13
Rot. Bonds3

About 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine

2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine (PubChem CID 117172912) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
PubChem CID117172912
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
SMILESCC(C)SCc1cc2c(N)cccc2s1
InChIInChI=1S/C12H15NS2/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7,13H2,1-2H3
InChIKeyLTAKEODHZHXVQN-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-1-benzothiophen-4-amine
CID 175376475
3-(propan-2-ylsulfanylmethyl)-1H-indol-7-amine
CID 117182017
1-(4-fluoro-1-benzothiophen-2-yl)propan-2-ol
CID 117120021
4-propan-2-yl-1-benzothiophen-2-amine
CID 163391702
4-amino-1-benzothiophene-2-carboxamide
CID 142819762
3-amino-4-(propan-2-ylsulfanylmethyl)phenol
CID 117221430
2-[(4-iodo-2,3-dimethyl-4,5-dihydro-1-benzothiophen-6-yl)methyl]-1-benzothiophen-4-amine
CID 170385548
2-ethyl-4-iodo-1-benzothiophene
CID 135322307
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117183075
2-(fluoromethyl)-1-benzothiophen-4-ol
CID 84658438

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine (CID 117172912) is 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine is CC(C)SCc1cc2c(N)cccc2s1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
The InChIKey is LTAKEODHZHXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7,13H2,1-2H3.
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine?
2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine has a molecular weight of 237.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine is sourced from PubChem (CID 117172912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).