N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine

C13H22N4O2S — CID 102770507

IUPACN'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
SMILESCN(CCCNc1ncc([N+](=O)[O-])s1)C1CCCCC1
InChIInChI=1S/C13H22N4O2S/c1-16(11-6-3-2-4-7-11)9-5-8-14-13-15-10-12(20-13)17(18)19/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyBJAMKWMMMWBSHF-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.12
Rot. Bonds7

About N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine

N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine (PubChem CID 102770507) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
PubChem CID102770507
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
SMILESCN(CCCNc1ncc([N+](=O)[O-])s1)C1CCCCC1
InChIInChI=1S/C13H22N4O2S/c1-16(11-6-3-2-4-7-11)9-5-8-14-13-15-10-12(20-13)17(18)19/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyBJAMKWMMMWBSHF-UHFFFAOYSA-N
XLogP3.12
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine (CID 102770507) is N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine is CN(CCCNc1ncc([N+](=O)[O-])s1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine?
The InChIKey is BJAMKWMMMWBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-16(11-6-3-2-4-7-11)9-5-8-14-13-15-10-12(20-13)17(18)19/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine?
N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine has a molecular weight of 298.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 102770507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).