3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol

C6H9N3O3S — CID 102770428

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc(NCCCO)s1
InChIInChI=1S/C6H9N3O3S/c10-3-1-2-7-6-8-4-5(13-6)9(11)12/h4,10H,1-3H2,(H,7,8)
InChIKeyKLCQFJUFMBQTKY-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.85
Rot. Bonds5

About 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol

3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol (PubChem CID 102770428) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
PubChem CID102770428
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc(NCCCO)s1
InChIInChI=1S/C6H9N3O3S/c10-3-1-2-7-6-8-4-5(13-6)9(11)12/h4,10H,1-3H2,(H,7,8)
InChIKeyKLCQFJUFMBQTKY-UHFFFAOYSA-N
XLogP0.85
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102771097
N-(3-cyclopentylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 106013018
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102770507
5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine
CID 102771034
2-hydroxy-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 106171071
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol (CID 102770428) is 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol is O=[N+]([O-])c1cnc(NCCCO)s1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol?
The InChIKey is KLCQFJUFMBQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c10-3-1-2-7-6-8-4-5(13-6)9(11)12/h4,10H,1-3H2,(H,7,8).
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol?
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol has a molecular weight of 203.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol is sourced from PubChem (CID 102770428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).