2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine

C16H26N2S — CID 61476759

IUPAC2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NC1CCSc2ccccc21
InChIInChI=1S/C16H26N2S/c1-12(2)15(11-18(3)4)17-14-9-10-19-16-8-6-5-7-13(14)16/h5-8,12,14-15,17H,9-11H2,1-4H3
InChIKeyWLPMKUVIPWRLAD-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.40
Rot. Bonds5

About 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 61476759) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID61476759
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NC1CCSc2ccccc21
InChIInChI=1S/C16H26N2S/c1-12(2)15(11-18(3)4)17-14-9-10-19-16-8-6-5-7-13(14)16/h5-8,12,14-15,17H,9-11H2,1-4H3
InChIKeyWLPMKUVIPWRLAD-UHFFFAOYSA-N
XLogP3.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine with MolForge

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Related Compounds

(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
N-(1-cyclohexylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63476797
N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103777436
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740209
N-(1-phenylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 79008955
1-N,1-N,3-trimethyl-2-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)butane-1,2-diamine
CID 113315175
1-N,1-N,3-trimethyl-2-N-(6-methyl-2,3-dihydro-1H-inden-1-yl)butane-1,2-diamine
CID 81327422
N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 61476759) is 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NC1CCSc2ccccc21.
What is the InChIKey of 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is WLPMKUVIPWRLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-12(2)15(11-18(3)4)17-14-9-10-19-16-8-6-5-7-13(14)16/h5-8,12,14-15,17H,9-11H2,1-4H3.
What are the key properties of 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 61476759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).