N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine

C12H15BrN2O2S — CID 79957032

IUPACN-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O2S/c1-8-10(3-2-6-18-8)14-11-5-4-9(13)7-12(11)15(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3
InChIKeyCIDZXWDEJNXGFL-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.05
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine

N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine (PubChem CID 79957032) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
PubChem CID79957032
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O2S/c1-8-10(3-2-6-18-8)14-11-5-4-9(13)7-12(11)15(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3
InChIKeyCIDZXWDEJNXGFL-UHFFFAOYSA-N
XLogP4.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.05
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

4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
CID 114080058
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine (CID 79957032) is N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine is CC1SCCCC1Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine?
The InChIKey is CIDZXWDEJNXGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-8-10(3-2-6-18-8)14-11-5-4-9(13)7-12(11)15(16)17/h4-5,7-8,10,14H,2-3,6H2,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine?
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine has a molecular weight of 331.24 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79957032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).