4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline

C16H17N3O2S — CID 110842146

IUPAC4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
SMILESCCCSc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-11-22-16-9-3-13(4-10-16)12-17-18-14-5-7-15(8-6-14)19(20)21/h3-10,12,18H,2,11H2,1H3
InChIKeyGUAPPGXEVBEZOG-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.54
Rot. Bonds7

About 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline

4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline (PubChem CID 110842146) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
PubChem CID110842146
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
SMILESCCCSc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-11-22-16-9-3-13(4-10-16)12-17-18-14-5-7-15(8-6-14)19(20)21/h3-10,12,18H,2,11H2,1H3
InChIKeyGUAPPGXEVBEZOG-UHFFFAOYSA-N
XLogP4.54
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.54
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

4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
1-butylsulfanyl-4-nitrobenzene
CID 12617397
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
N-[(E)-butylideneamino]-4-nitroaniline
CID 11095804
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline (CID 110842146) is 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline is CCCSc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline?
The InChIKey is GUAPPGXEVBEZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-11-22-16-9-3-13(4-10-16)12-17-18-14-5-7-15(8-6-14)19(20)21/h3-10,12,18H,2,11H2,1H3.
What are the key properties of 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline?
4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline has a molecular weight of 315.40 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline is sourced from PubChem (CID 110842146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).