(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide

C9H16N2OS — CID 143029558

IUPAC(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide
SMILESCC/C(S)=C(C)/C(=C/NC)C(N)=O
InChIInChI=1S/C9H16N2OS/c1-4-8(13)6(2)7(5-11-3)9(10)12/h5,11,13H,4H2,1-3H3,(H2,10,12)/b7-5-,8-6-
InChIKeyPAOWXHAQYNBDMZ-SFECMWDFSA-N
MW200.31 g/mol
LogP1.19
Rot. Bonds4

About (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide

(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide (PubChem CID 143029558) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide
PubChem CID143029558
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide
SMILESCC/C(S)=C(C)/C(=C/NC)C(N)=O
InChIInChI=1S/C9H16N2OS/c1-4-8(13)6(2)7(5-11-3)9(10)12/h5,11,13H,4H2,1-3H3,(H2,10,12)/b7-5-,8-6-
InChIKeyPAOWXHAQYNBDMZ-SFECMWDFSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide?
The IUPAC name of (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide (CID 143029558) is (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide.
What is the SMILES notation for (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide?
The canonical SMILES for (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide is CC/C(S)=C(C)/C(=C/NC)C(N)=O.
What is the InChIKey of (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide?
The InChIKey is PAOWXHAQYNBDMZ-SFECMWDFSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-4-8(13)6(2)7(5-11-3)9(10)12/h5,11,13H,4H2,1-3H3,(H2,10,12)/b7-5-,8-6-.
What are the key properties of (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide?
(Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide has a molecular weight of 200.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-3-methyl-2-(methylaminomethylidene)-4-sulfanylhex-3-enamide is sourced from PubChem (CID 143029558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).