N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H23NS2 — CID 79948113

IUPACN-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(C)CCSCC1NC1CCCc2sccc21
InChIInChI=1S/C15H23NS2/c1-15(2)7-9-17-10-14(15)16-12-4-3-5-13-11(12)6-8-18-13/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3
InChIKeyOSKSFEZOHUGRRD-UHFFFAOYSA-N
MW281.49 g/mol
LogP4.25
Rot. Bonds2

About N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 79948113) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID79948113
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC NameN-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(C)CCSCC1NC1CCCc2sccc21
InChIInChI=1S/C15H23NS2/c1-15(2)7-9-17-10-14(15)16-12-4-3-5-13-11(12)6-8-18-13/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3
InChIKeyOSKSFEZOHUGRRD-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 79948113) is N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1(C)CCSCC1NC1CCCc2sccc21.
What is the InChIKey of N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OSKSFEZOHUGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-15(2)7-9-17-10-14(15)16-12-4-3-5-13-11(12)6-8-18-13/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3.
What are the key properties of N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 281.49 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 79948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).