N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine

C14H18N2O2S — CID 102909509

IUPACN-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C14H18N2O2S/c17-19(18)8-5-13(6-9-19)16-10-12-3-1-2-11-4-7-15-14(11)12/h1-4,7,13,15-16H,5-6,8-10H2
InChIKeyQWLMUMCVPODOEH-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.83
Rot. Bonds3

About N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine

N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine (PubChem CID 102909509) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
PubChem CID102909509
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C14H18N2O2S/c17-19(18)8-5-13(6-9-19)16-10-12-3-1-2-11-4-7-15-14(11)12/h1-4,7,13,15-16H,5-6,8-10H2
InChIKeyQWLMUMCVPODOEH-UHFFFAOYSA-N
XLogP1.83
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-indol-7-ylmethyl)-3-methylsulfanylcyclopentan-1-amine
CID 103701472
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
N-(1H-indol-7-ylmethyl)-2-methylcyclopropan-1-amine;hydrochloride
CID 115614559
N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
CID 104503849
2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
2-cyclobutyl-N-(1H-indol-7-ylmethyl)ethanamine
CID 103748737
(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
CID 166263969
N-(1H-indazol-7-ylmethyl)cyclopropanamine
CID 115678445
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
[2-[(1H-indol-7-ylmethylamino)methyl]cyclopentyl]methanol
CID 102911296
2-(1H-indol-7-ylmethylamino)propane-1,3-diol
CID 115655450
N-(1H-indol-7-ylmethyl)-1-(2-methylcyclopropyl)methanamine;hydrochloride
CID 115607465

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine (CID 102909509) is N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2cccc3cc[nH]c23)CC1.
What is the InChIKey of N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is QWLMUMCVPODOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-19(18)8-5-13(6-9-19)16-10-12-3-1-2-11-4-7-15-14(11)12/h1-4,7,13,15-16H,5-6,8-10H2.
What are the key properties of N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine?
N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 278.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 102909509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).