1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine

C11H12N4O2S — CID 106749079

IUPAC1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1csc(CNc2ccc([N+](=O)[O-])c(N)c2)n1
InChIInChI=1S/C11H12N4O2S/c1-7-6-18-11(14-7)5-13-8-2-3-10(15(16)17)9(12)4-8/h2-4,6,13H,5,12H2,1H3
InChIKeyZLTSXHVHRMHPON-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.55
Rot. Bonds4

About 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749079) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749079
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1csc(CNc2ccc([N+](=O)[O-])c(N)c2)n1
InChIInChI=1S/C11H12N4O2S/c1-7-6-18-11(14-7)5-13-8-2-3-10(15(16)17)9(12)4-8/h2-4,6,13H,5,12H2,1H3
InChIKeyZLTSXHVHRMHPON-UHFFFAOYSA-N
XLogP2.55
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
3,4-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992547
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749079) is 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine is Cc1csc(CNc2ccc([N+](=O)[O-])c(N)c2)n1.
What is the InChIKey of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is ZLTSXHVHRMHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7-6-18-11(14-7)5-13-8-2-3-10(15(16)17)9(12)4-8/h2-4,6,13H,5,12H2,1H3.
What are the key properties of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 264.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).