N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine

C16H16N2O2S — CID 63808521

IUPACN-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C16H16N2O2S/c19-18(20)14-5-9-16(10-6-14)21-15-7-1-12(2-8-15)11-17-13-3-4-13/h1-2,5-10,13,17H,3-4,11H2
InChIKeyJYDUKEBZWOKIJN-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.00
Rot. Bonds6

About N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 63808521) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID63808521
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C16H16N2O2S/c19-18(20)14-5-9-16(10-6-14)21-15-7-1-12(2-8-15)11-17-13-3-4-13/h1-2,5-10,13,17H,3-4,11H2
InChIKeyJYDUKEBZWOKIJN-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine 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

4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
CID 79941551
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 60875578

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 63808521) is N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(Sc2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is JYDUKEBZWOKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-18(20)14-5-9-16(10-6-14)21-15-7-1-12(2-8-15)11-17-13-3-4-13/h1-2,5-10,13,17H,3-4,11H2.
What are the key properties of N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 300.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).