3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine

C14H18N4O2S — CID 80784461

IUPAC3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O2S/c1-3-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-17-10(2)9-21-14/h5-7,9,15-16H,3-4,8H2,1-2H3
InChIKeyPOLAPPAUZQXHTR-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.79
Rot. Bonds7

About 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80784461) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80784461
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O2S/c1-3-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-17-10(2)9-21-14/h5-7,9,15-16H,3-4,8H2,1-2H3
InChIKeyPOLAPPAUZQXHTR-UHFFFAOYSA-N
XLogP3.79
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80807651
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine (CID 80784461) is 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCc2nc(C)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is POLAPPAUZQXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-4-15-11-5-12(7-13(6-11)18(19)20)16-8-14-17-10(2)9-21-14/h5-7,9,15-16H,3-4,8H2,1-2H3.
What are the key properties of 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 306.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80784461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).