(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one

C12H17NOS — CID 144700350

IUPAC(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one
SMILESCN/C(=C(\C(C)=O)C(C)C)c1cccs1
InChIInChI=1S/C12H17NOS/c1-8(2)11(9(3)14)12(13-4)10-6-5-7-15-10/h5-8,13H,1-4H3/b12-11-
InChIKeyUSBZLCJZTZNFPP-QXMHVHEDSA-N
MW223.34 g/mol
LogP2.92
Rot. Bonds4

About (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one

(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one (PubChem CID 144700350) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one.

Molecular Properties

Compound Name(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one
PubChem CID144700350
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one
SMILESCN/C(=C(\C(C)=O)C(C)C)c1cccs1
InChIInChI=1S/C12H17NOS/c1-8(2)11(9(3)14)12(13-4)10-6-5-7-15-10/h5-8,13H,1-4H3/b12-11-
InChIKeyUSBZLCJZTZNFPP-QXMHVHEDSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-[(thiophen-2-ylmethyl)amino]cyclohex-2-en-1-one
CID 2841559
2-Methyl-6-(2-thienyl)-2,3-dihydro-4(1h)-pyridone
CID 10420132
3-Amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
CID 13388679
1-Amino-2-{2-[(5-dimethylaminomethyl-3-thienyl)methylthio]ethylamino}cyclobutene-3,4-dione
CID 13388683
2-(Thiophen-2-yl)pyridin-4(1H)-one
CID 45788015
2-(2-Methylthiophen-3-yl)pyridin-4(1H)-one
CID 53445762
2-(4,5-dimethylthiophen-3-yl)-1H-pyridin-4-one
CID 67880239
2-(2,4-dimethylthiophen-3-yl)-1H-pyridin-4-one
CID 68112782
2-methyl-6-(2-methylthiophen-3-yl)-1H-pyridin-4-one
CID 68112784
2-methyl-6-thiophen-2-yl-1H-pyridin-4-one
CID 68274910
3,3-Dimethyl-4-[(thiophen-2-ylmethyl)-amino]-butan-2-one
CID 68472319
(Z,2Z)-2-(1-aminoethylidene)-N-(thiophen-2-ylmethyl)hex-3-enamide
CID 89148145

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one?
The IUPAC name of (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one (CID 144700350) is (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one.
What is the SMILES notation for (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one?
The canonical SMILES for (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one is CN/C(=C(\C(C)=O)C(C)C)c1cccs1.
What is the InChIKey of (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one?
The InChIKey is USBZLCJZTZNFPP-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)11(9(3)14)12(13-4)10-6-5-7-15-10/h5-8,13H,1-4H3/b12-11-.
What are the key properties of (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one?
(3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one has a molecular weight of 223.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methyl-3-[methylamino(thiophen-2-yl)methylidene]pentan-2-one is sourced from PubChem (CID 144700350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).