N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine

C13H12N2O2S — CID 11448339

IUPACN-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(SNCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-6-8-13(9-7-12)18-14-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyXODINKUGCKPOMP-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.39
Rot. Bonds5

About N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine

N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine (PubChem CID 11448339) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
PubChem CID11448339
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameN-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(SNCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-6-8-13(9-7-12)18-14-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyXODINKUGCKPOMP-UHFFFAOYSA-N
XLogP3.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.39
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357197
nitrobenzene;phenylmethanol
CID 160558550
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
CID 102597538
CID 102597538
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine?
The IUPAC name of N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine (CID 11448339) is N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine.
What is the SMILES notation for N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine?
The canonical SMILES for N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine is O=[N+]([O-])c1ccc(SNCc2ccccc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine?
The InChIKey is XODINKUGCKPOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)12-6-8-13(9-7-12)18-14-10-11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine?
N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine has a molecular weight of 260.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine is sourced from PubChem (CID 11448339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).