N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine

C14H23IN2S — CID 82687027

IUPACN',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C14H23IN2S/c1-3-17(4-2)9-8-16-12-6-5-7-13-11(12)10-14(15)18-13/h10,12,16H,3-9H2,1-2H3
InChIKeyCURWBTXRYTVYLK-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.66
Rot. Bonds6

About N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine

N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine (PubChem CID 82687027) has the molecular formula C14H23IN2S and a molecular weight of 378.32 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
PubChem CID82687027
Molecular FormulaC14H23IN2S
Molecular Weight378.32 g/mol
Exact Mass378.06
IUPAC NameN',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C14H23IN2S/c1-3-17(4-2)9-8-16-12-6-5-7-13-11(12)10-14(15)18-13/h10,12,16H,3-9H2,1-2H3
InChIKeyCURWBTXRYTVYLK-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine (CID 82687027) is N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine is CCN(CC)CCNC1CCCc2sc(I)cc21.
What is the InChIKey of N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine?
The InChIKey is CURWBTXRYTVYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2S/c1-3-17(4-2)9-8-16-12-6-5-7-13-11(12)10-14(15)18-13/h10,12,16H,3-9H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine?
N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine has a molecular weight of 378.32 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 82687027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).