4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine

C14H21N5O2S2 — CID 135849653

IUPAC4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCC(C)(N)c1cccc(CSCC/N=C2/NS(=O)(=O)N=C2N)c1
InChIInChI=1S/C14H21N5O2S2/c1-14(2,16)11-5-3-4-10(8-11)9-22-7-6-17-13-12(15)18-23(20,21)19-13/h3-5,8H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyQEHJJZYYDIXKMU-UHFFFAOYSA-N
MW355.49 g/mol
LogP0.72
Rot. Bonds6

About 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine

4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine (PubChem CID 135849653) has the molecular formula C14H21N5O2S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound Name4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
PubChem CID135849653
Molecular FormulaC14H21N5O2S2
Molecular Weight355.49 g/mol
Exact Mass355.11
IUPAC Name4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCC(C)(N)c1cccc(CSCC/N=C2/NS(=O)(=O)N=C2N)c1
InChIInChI=1S/C14H21N5O2S2/c1-14(2,16)11-5-3-4-10(8-11)9-22-7-6-17-13-12(15)18-23(20,21)19-13/h3-5,8H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyQEHJJZYYDIXKMU-UHFFFAOYSA-N
XLogP0.72
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The IUPAC name of 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine (CID 135849653) is 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The canonical SMILES for 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine is CC(C)(N)c1cccc(CSCC/N=C2/NS(=O)(=O)N=C2N)c1.
What is the InChIKey of 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The InChIKey is QEHJJZYYDIXKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S2/c1-14(2,16)11-5-3-4-10(8-11)9-22-7-6-17-13-12(15)18-23(20,21)19-13/h3-5,8H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine has a molecular weight of 355.49 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 135849653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).