(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide

C18H20N4O3S — CID 126008117

IUPAC(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20N4O3S/c1-13(26-16-7-5-4-6-8-16)18(23)20-19-12-14-11-15(22(24)25)9-10-17(14)21(2)3/h4-13H,1-3H3,(H,20,23)/b19-12-/t13-/m1/s1
InChIKeyWIQVVUFGGLHEFI-CQLSMYGBSA-N
MW372.45 g/mol
LogP3.29
Rot. Bonds7

About (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide

(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 126008117) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID126008117
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20N4O3S/c1-13(26-16-7-5-4-6-8-16)18(23)20-19-12-14-11-15(22(24)25)9-10-17(14)21(2)3/h4-13H,1-3H3,(H,20,23)/b19-12-/t13-/m1/s1
InChIKeyWIQVVUFGGLHEFI-CQLSMYGBSA-N
XLogP3.29
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
CID 46501614
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
(2R)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 94837836
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide (CID 126008117) is (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide is C[C@@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is WIQVVUFGGLHEFI-CQLSMYGBSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13(26-16-7-5-4-6-8-16)18(23)20-19-12-14-11-15(22(24)25)9-10-17(14)21(2)3/h4-13H,1-3H3,(H,20,23)/b19-12-/t13-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide?
(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 372.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 126008117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).