(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide

C17H17N3O3S — CID 126123139

IUPAC(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(S[C@H](C)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O3S/c1-12-6-8-16(9-7-12)24-13(2)17(21)19-18-11-14-4-3-5-15(10-14)20(22)23/h3-11,13H,1-2H3,(H,19,21)/b18-11-/t13-/m1/s1
InChIKeyMUOZCJPGNFSHKV-NCUBORBFSA-N
MW343.41 g/mol
LogP3.53
Rot. Bonds6

About (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide

(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide (PubChem CID 126123139) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
PubChem CID126123139
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(S[C@H](C)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O3S/c1-12-6-8-16(9-7-12)24-13(2)17(21)19-18-11-14-4-3-5-15(10-14)20(22)23/h3-11,13H,1-2H3,(H,19,21)/b18-11-/t13-/m1/s1
InChIKeyMUOZCJPGNFSHKV-NCUBORBFSA-N
XLogP3.53
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 5410900
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
CID 126008117
2-[(4-methylphenyl)sulfonylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 171981612

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide (CID 126123139) is (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide is Cc1ccc(S[C@H](C)C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is MUOZCJPGNFSHKV-NCUBORBFSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12-6-8-16(9-7-12)24-13(2)17(21)19-18-11-14-4-3-5-15(10-14)20(22)23/h3-11,13H,1-2H3,(H,19,21)/b18-11-/t13-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 343.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 126123139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).