N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine

C14H22N2S — CID 115205876

IUPACN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-2-15-7-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,15-16H,2-4,7-9,11H2,1H3
InChIKeyOQCZNRAHHZRUIZ-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.42
Rot. Bonds6

About N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine (PubChem CID 115205876) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
PubChem CID115205876
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-2-15-7-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,15-16H,2-4,7-9,11H2,1H3
InChIKeyOQCZNRAHHZRUIZ-UHFFFAOYSA-N
XLogP2.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine (CID 115205876) is N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine is CCNCCNCc1ccc2c(c1)CCCS2.
What is the InChIKey of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine?
The InChIKey is OQCZNRAHHZRUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-2-15-7-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,15-16H,2-4,7-9,11H2,1H3.
What are the key properties of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine?
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 115205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).