3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide

C19H23N3O2S2 — CID 4091584

IUPAC3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCSc1ccc(C=NNC(=O)C(NC(=O)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C19H23N3O2S2/c1-13(2)18(21-17(23)11-16-5-4-10-26-16)19(24)22-20-12-14-6-8-15(25-3)9-7-14/h4-10,12-13,18H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVDLOQANVIVXJDD-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.30
Rot. Bonds8

About 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide

3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide (PubChem CID 4091584) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
PubChem CID4091584
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCSc1ccc(C=NNC(=O)C(NC(=O)Cc2cccs2)C(C)C)cc1
InChIInChI=1S/C19H23N3O2S2/c1-13(2)18(21-17(23)11-16-5-4-10-26-16)19(24)22-20-12-14-6-8-15(25-3)9-7-14/h4-10,12-13,18H,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVDLOQANVIVXJDD-UHFFFAOYSA-N
XLogP3.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 98470912
(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40990714
N-[(4-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929721
(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40736259
N-[(4-ethylphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929739
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 86897702
N-(pyridin-4-ylmethylideneamino)-2-thiophen-2-ylacetamide
CID 697261
N-[(Z)-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126212286
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 805233
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5425302

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The IUPAC name of 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide (CID 4091584) is 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide.
What is the SMILES notation for 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The canonical SMILES for 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide is CSc1ccc(C=NNC(=O)C(NC(=O)Cc2cccs2)C(C)C)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The InChIKey is VDLOQANVIVXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-13(2)18(21-17(23)11-16-5-4-10-26-16)19(24)22-20-12-14-6-8-15(25-3)9-7-14/h4-10,12-13,18H,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide has a molecular weight of 389.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide is sourced from PubChem (CID 4091584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).