N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine

C14H16N2O3S — CID 126797741

IUPACN-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NN=CC2=Cc3ccccc3OC2)C1
InChIInChI=1S/C14H16N2O3S/c17-20(18)6-5-13(10-20)16-15-8-11-7-12-3-1-2-4-14(12)19-9-11/h1-4,7-8,13,16H,5-6,9-10H2
InChIKeyFOABMVIXUKDGAS-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.22
Rot. Bonds3

About N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine

N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine (PubChem CID 126797741) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine
PubChem CID126797741
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NN=CC2=Cc3ccccc3OC2)C1
InChIInChI=1S/C14H16N2O3S/c17-20(18)6-5-13(10-20)16-15-8-11-7-12-3-1-2-4-14(12)19-9-11/h1-4,7-8,13,16H,5-6,9-10H2
InChIKeyFOABMVIXUKDGAS-UHFFFAOYSA-N
XLogP1.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
CID 51417760
2,4,6-trichloro-N-(2H-chromen-3-ylmethylideneamino)aniline
CID 4552518
6-amino-N-[(E)-2H-chromen-3-ylmethylideneamino]hexanamide;hydrochloride
CID 52994578
(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
CID 40549338
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743922
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
3-(2H-chromen-3-yl)prop-2-enoic acid
CID 53405773
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8745478
N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 6886819
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
3-hexa-1,3,5-trienyl-2H-chromene
CID 159435301

Frequently Asked Questions

What is the IUPAC name of N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine (CID 126797741) is N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NN=CC2=Cc3ccccc3OC2)C1.
What is the InChIKey of N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine?
The InChIKey is FOABMVIXUKDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-20(18)6-5-13(10-20)16-15-8-11-7-12-3-1-2-4-14(12)19-9-11/h1-4,7-8,13,16H,5-6,9-10H2.
What are the key properties of N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine?
N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine has a molecular weight of 292.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 126797741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).