(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide

C15H19N3O2S — CID 143510397

IUPAC(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide
SMILESC=N/C(=C\S)c1ccc([C@](CC)(NC)C(=O)NC=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-15(17-3,14(20)18-10-19)12-7-5-11(6-8-12)13(9-21)16-2/h5-10,17,21H,2,4H2,1,3H3,(H,18,19,20)/b13-9-/t15-/m0/s1
InChIKeyFQJCVTGLOLLERI-CTXBLAANSA-N
MW305.40 g/mol
LogP1.71
Rot. Bonds7

About (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide

(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide (PubChem CID 143510397) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide
PubChem CID143510397
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide
SMILESC=N/C(=C\S)c1ccc([C@](CC)(NC)C(=O)NC=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-15(17-3,14(20)18-10-19)12-7-5-11(6-8-12)13(9-21)16-2/h5-10,17,21H,2,4H2,1,3H3,(H,18,19,20)/b13-9-/t15-/m0/s1
InChIKeyFQJCVTGLOLLERI-CTXBLAANSA-N
XLogP1.71
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenethiol
CID 143018409
1-amino-4-(4-fluorophenyl)-4-(methylamino)-3-methylidenehexan-2-ol
CID 143512902
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
2-(4-fluoroanilino)-2-(4-fluorophenyl)butanamide
CID 60996994
1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
CID 143318084
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
2-(2-fluorophenyl)-2-(methylamino)butanamide
CID 112677135
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide?
The IUPAC name of (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide (CID 143510397) is (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide.
What is the SMILES notation for (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide?
The canonical SMILES for (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide is C=N/C(=C\S)c1ccc([C@](CC)(NC)C(=O)NC=O)cc1.
What is the InChIKey of (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide?
The InChIKey is FQJCVTGLOLLERI-CTXBLAANSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-15(17-3,14(20)18-10-19)12-7-5-11(6-8-12)13(9-21)16-2/h5-10,17,21H,2,4H2,1,3H3,(H,18,19,20)/b13-9-/t15-/m0/s1.
What are the key properties of (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide?
(2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide has a molecular weight of 305.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-formyl-2-(methylamino)-2-[4-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]phenyl]butanamide is sourced from PubChem (CID 143510397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).