3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol

C7H12N4O3S — CID 102771365

IUPAC3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H12N4O3S/c1-4(12)5(8)2-9-7-10-3-6(15-7)11(13)14/h3-5,12H,2,8H2,1H3,(H,9,10)
InChIKeyZJGBMRFLHFCMPH-UHFFFAOYSA-N
MW232.27 g/mol
LogP0.17
Rot. Bonds5

About 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol

3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol (PubChem CID 102771365) has the molecular formula C7H12N4O3S and a molecular weight of 232.27 g/mol. Its IUPAC name is 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
PubChem CID102771365
Molecular FormulaC7H12N4O3S
Molecular Weight232.27 g/mol
Exact Mass232.06
IUPAC Name3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H12N4O3S/c1-4(12)5(8)2-9-7-10-3-6(15-7)11(13)14/h3-5,12H,2,8H2,1H3,(H,9,10)
InChIKeyZJGBMRFLHFCMPH-UHFFFAOYSA-N
XLogP0.17
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
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

4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
CID 107153381
2-hydroxy-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 106171071
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459
4-[1-hydroxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]phenol
CID 11601592
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
CID 110482466
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
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-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770921
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol?
The IUPAC name of 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol (CID 102771365) is 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol.
What is the SMILES notation for 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol?
The canonical SMILES for 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol is CC(O)C(N)CNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol?
The InChIKey is ZJGBMRFLHFCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c1-4(12)5(8)2-9-7-10-3-6(15-7)11(13)14/h3-5,12H,2,8H2,1H3,(H,9,10).
What are the key properties of 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol?
3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol has a molecular weight of 232.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol is sourced from PubChem (CID 102771365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).