N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide

C7H14N2OS — CID 143280016

IUPACN-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide
SMILESCC(C)=C/C(=C\N)NS(C)=O
InChIInChI=1S/C7H14N2OS/c1-6(2)4-7(5-8)9-11(3)10/h4-5,9H,8H2,1-3H3/b7-5+
InChIKeyNJCNASNMJGFEPC-FNORWQNLSA-N
MW174.27 g/mol
LogP0.64
Rot. Bonds3

About N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide

N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide (PubChem CID 143280016) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide
PubChem CID143280016
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC NameN-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide
SMILESCC(C)=C/C(=C\N)NS(C)=O
InChIInChI=1S/C7H14N2OS/c1-6(2)4-7(5-8)9-11(3)10/h4-5,9H,8H2,1-3H3/b7-5+
InChIKeyNJCNASNMJGFEPC-FNORWQNLSA-N
XLogP0.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide?
The IUPAC name of N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide (CID 143280016) is N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide.
What is the SMILES notation for N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide?
The canonical SMILES for N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide is CC(C)=C/C(=C\N)NS(C)=O.
What is the InChIKey of N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide?
The InChIKey is NJCNASNMJGFEPC-FNORWQNLSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-6(2)4-7(5-8)9-11(3)10/h4-5,9H,8H2,1-3H3/b7-5+.
What are the key properties of N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide?
N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide has a molecular weight of 174.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide is sourced from PubChem (CID 143280016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).