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

C16H26N2S — CID 43769959

IUPAC1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNC1CSCc2ccccc21)N(C)C
InChIInChI=1S/C16H26N2S/c1-12(2)16(18(3)4)9-17-15-11-19-10-13-7-5-6-8-14(13)15/h5-8,12,15-17H,9-11H2,1-4H3
InChIKeyZTMBZDNNKYAIGJ-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.15
Rot. Bonds5

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

1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 43769959) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID43769959
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNC1CSCc2ccccc21)N(C)C
InChIInChI=1S/C16H26N2S/c1-12(2)16(18(3)4)9-17-15-11-19-10-13-7-5-6-8-14(13)15/h5-8,12,15-17H,9-11H2,1-4H3
InChIKeyZTMBZDNNKYAIGJ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-(3,4-dihydro-1H-isothiochromen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43758956
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 55227965
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-ethyl-N-methylpropanamide
CID 103108082
1-N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 115708917
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 43769959) is 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is CC(C)C(CNC1CSCc2ccccc21)N(C)C.
What is the InChIKey of 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is ZTMBZDNNKYAIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-12(2)16(18(3)4)9-17-15-11-19-10-13-7-5-6-8-14(13)15/h5-8,12,15-17H,9-11H2,1-4H3.
What are the key properties of 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 43769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).