1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

C12H12N4O4S — CID 66222628

IUPAC1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4S/c1-8-7-21-12(14-8)6-13-5-9-2-3-10(15(17)18)4-11(9)16(19)20/h2-4,7,13H,5-6H2,1H3
InChIKeyFNJLGPJJRBVUIB-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.56
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 66222628) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID66222628
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4S/c1-8-7-21-12(14-8)6-13-5-9-2-3-10(15(17)18)4-11(9)16(19)20/h2-4,7,13H,5-6H2,1H3
InChIKeyFNJLGPJJRBVUIB-UHFFFAOYSA-N
XLogP2.56
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398975
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
1-(4-chloro-2-methylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104853912
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 66222628) is 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1csc(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is FNJLGPJJRBVUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-8-7-21-12(14-8)6-13-5-9-2-3-10(15(17)18)4-11(9)16(19)20/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 308.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 66222628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).