N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine

C9H16N2O2S — CID 79504359

IUPACN-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESO=S1(=O)CCCC(NC2=NCCC2)C1
InChIInChI=1S/C9H16N2O2S/c12-14(13)6-2-3-8(7-14)11-9-4-1-5-10-9/h8H,1-7H2,(H,10,11)
InChIKeyRVKVRACEBOUQRY-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.35
Rot. Bonds1

About N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine

N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 79504359) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID79504359
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC NameN-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESO=S1(=O)CCCC(NC2=NCCC2)C1
InChIInChI=1S/C9H16N2O2S/c12-14(13)6-2-3-8(7-14)11-9-4-1-5-10-9/h8H,1-7H2,(H,10,11)
InChIKeyRVKVRACEBOUQRY-UHFFFAOYSA-N
XLogP0.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxan-3-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79503427
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
N-(1,1-dioxothian-3-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65035492
N-(1,1-dioxothian-3-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65272954
2-(1,1-dioxothian-3-yl)-1,1-dimethylhydrazine
CID 83006949
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
2-N-(1,1-dioxothian-3-yl)-1,3-thiazole-2,5-diamine
CID 102768502
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890
5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961474
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine (CID 79504359) is N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine is O=S1(=O)CCCC(NC2=NCCC2)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is RVKVRACEBOUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c12-14(13)6-2-3-8(7-14)11-9-4-1-5-10-9/h8H,1-7H2,(H,10,11).
What are the key properties of N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 216.31 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 79504359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).