2-(4-nitrophenyl)thian-4-amine

C11H14N2O2S — CID 178190365

IUPAC2-(4-nitrophenyl)thian-4-amine
SMILESNC1CCSC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H14N2O2S/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7,12H2
InChIKeyLOBZUXNBBPIRDE-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.49
Rot. Bonds2

About 2-(4-nitrophenyl)thian-4-amine

2-(4-nitrophenyl)thian-4-amine (PubChem CID 178190365) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)thian-4-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)thian-4-amine
PubChem CID178190365
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(4-nitrophenyl)thian-4-amine
SMILESNC1CCSC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H14N2O2S/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7,12H2
InChIKeyLOBZUXNBBPIRDE-UHFFFAOYSA-N
XLogP2.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.49
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'}

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Related Compounds

2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-methyl-1-(4-nitrophenyl)piperidin-4-amine
CID 115313391
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
CID 134855535
CID 134855535
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86817751

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)thian-4-amine?
The IUPAC name of 2-(4-nitrophenyl)thian-4-amine (CID 178190365) is 2-(4-nitrophenyl)thian-4-amine.
What is the SMILES notation for 2-(4-nitrophenyl)thian-4-amine?
The canonical SMILES for 2-(4-nitrophenyl)thian-4-amine is NC1CCSC(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(4-nitrophenyl)thian-4-amine?
The InChIKey is LOBZUXNBBPIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7,12H2.
What are the key properties of 2-(4-nitrophenyl)thian-4-amine?
2-(4-nitrophenyl)thian-4-amine has a molecular weight of 238.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)thian-4-amine is sourced from PubChem (CID 178190365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).