3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline

C16H17N3O2S — CID 110842339

IUPAC3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
SMILESCC(C)Sc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12(2)22-16-8-6-13(7-9-16)11-17-18-14-4-3-5-15(10-14)19(20)21/h3-12,18H,1-2H3
InChIKeyGFQKRIHNEQEISG-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.54
Rot. Bonds6

About 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline

3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline (PubChem CID 110842339) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
PubChem CID110842339
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
SMILESCC(C)Sc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O2S/c1-12(2)22-16-8-6-13(7-9-16)11-17-18-14-4-3-5-15(10-14)19(20)21/h3-12,18H,1-2H3
InChIKeyGFQKRIHNEQEISG-UHFFFAOYSA-N
XLogP4.54
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
CID 5213001
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
CID 110842335
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline?
The IUPAC name of 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline (CID 110842339) is 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline.
What is the SMILES notation for 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline?
The canonical SMILES for 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline is CC(C)Sc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline?
The InChIKey is GFQKRIHNEQEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12(2)22-16-8-6-13(7-9-16)11-17-18-14-4-3-5-15(10-14)19(20)21/h3-12,18H,1-2H3.
What are the key properties of 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline?
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline has a molecular weight of 315.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline is sourced from PubChem (CID 110842339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).