N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H24INS — CID 82690346

IUPACN-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(C)CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C16H24INS/c1-16(2)8-6-11(7-9-16)18-13-4-3-5-14-12(13)10-15(17)19-14/h10-11,13,18H,3-9H2,1-2H3
InChIKeyJXTKRTVXWVVCMN-UHFFFAOYSA-N
MW389.35 g/mol
LogP5.29
Rot. Bonds2

About N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690346) has the molecular formula C16H24INS and a molecular weight of 389.35 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690346
Molecular FormulaC16H24INS
Molecular Weight389.35 g/mol
Exact Mass389.07
IUPAC NameN-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(C)CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C16H24INS/c1-16(2)8-6-11(7-9-16)18-13-4-3-5-14-12(13)10-15(17)19-14/h10-11,13,18H,3-9H2,1-2H3
InChIKeyJXTKRTVXWVVCMN-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(4-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145957084
(1S,2R,3R,5R)-N-[(4-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145973845
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(4-propylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145953148
(1S,2R,3R,5R)-N-[(3-ethylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145954106
(1S,2R,3R,5R)-N-[(3-ethenylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145954788
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145955497
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(3-propylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145958615

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690346) is N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1(C)CCC(NC2CCCc3sc(I)cc32)CC1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is JXTKRTVXWVVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INS/c1-16(2)8-6-11(7-9-16)18-13-4-3-5-14-12(13)10-15(17)19-14/h10-11,13,18H,3-9H2,1-2H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 389.35 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).