1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine

C17H21N5O2S — CID 168631004

IUPAC1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)c(N)n1
InChIInChI=1S/C17H21N5O2S/c1-12-11-21(17(18)20-12)19-10-13-9-14(22(23)24)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H2,18,20)
InChIKeyHWXSDESWTRTCQD-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.99
Rot. Bonds5

About 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine

1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168631004) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
PubChem CID168631004
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)c(N)n1
InChIInChI=1S/C17H21N5O2S/c1-12-11-21(17(18)20-12)19-10-13-9-14(22(23)24)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H2,18,20)
InChIKeyHWXSDESWTRTCQD-UHFFFAOYSA-N
XLogP3.99
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.99
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'}

Analyze 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631022
1-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631390
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
ethyl 2-[2-[2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625106
1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631357
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
CID 168630884
1-[(2-cyclopropylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629566
4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole
CID 54763233
1-[[2-(cyclohexyloxymethyl)-4-fluorophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629214
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631296

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine (CID 168631004) is 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine is Cc1cn(N=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)c(N)n1.
What is the InChIKey of 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is HWXSDESWTRTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-11-21(17(18)20-12)19-10-13-9-14(22(23)24)7-8-16(13)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H2,18,20).
What are the key properties of 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 359.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168631004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).