N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H20N4O2S2 — CID 168619322

IUPACN-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1
InChIInChI=1S/C17H20N4O2S2/c1-12-11-24-17(19-12)20-18-10-13-9-14(21(22)23)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,19,20)
InChIKeyZQBDKMPSFYEHRS-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.23
Rot. Bonds6

About N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619322) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619322
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC NameN-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1
InChIInChI=1S/C17H20N4O2S2/c1-12-11-24-17(19-12)20-18-10-13-9-14(21(22)23)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,19,20)
InChIKeyZQBDKMPSFYEHRS-UHFFFAOYSA-N
XLogP5.23
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625106
4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619578
1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631004
4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617583
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618863
2-N-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628079
ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168626689
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126077216
5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4303664
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-methyl-4-nitrophenol
CID 168626376
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzonitrile
CID 168616860

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619322) is N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)n1.
What is the InChIKey of N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is ZQBDKMPSFYEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-12-11-24-17(19-12)20-18-10-13-9-14(21(22)23)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,19,20).
What are the key properties of N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 376.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).