4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine

C7H11N3O2S — CID 19855284

IUPAC4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine
SMILESNCCCCc1cnsc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c8-4-2-1-3-6-5-9-13-7(6)10(11)12/h5H,1-4,8H2
InChIKeyKYYQNIZZMZRUBI-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.33
Rot. Bonds5

About 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine

4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine (PubChem CID 19855284) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine
PubChem CID19855284
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine
SMILESNCCCCc1cnsc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2S/c8-4-2-1-3-6-5-9-13-7(6)10(11)12/h5H,1-4,8H2
InChIKeyKYYQNIZZMZRUBI-UHFFFAOYSA-N
XLogP1.33
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
3-(2-nitrophenyl)propan-1-amine
CID 15715793
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine
CID 19827638
5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
CID 147431083
N-(4-nitro-1,2-thiazol-5-yl)acetamide
CID 10261859
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
CID 158931169
3-(5-nitro-1H-imidazol-2-yl)propan-1-amine
CID 22142833
4-(1,2,4-thiadiazol-5-yl)butan-1-amine
CID 82415865
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
2-nitrophenol;octadecan-1-amine
CID 86091351

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine?
The IUPAC name of 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine (CID 19855284) is 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine.
What is the SMILES notation for 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine?
The canonical SMILES for 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine is NCCCCc1cnsc1[N+](=O)[O-].
What is the InChIKey of 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine?
The InChIKey is KYYQNIZZMZRUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c8-4-2-1-3-6-5-9-13-7(6)10(11)12/h5H,1-4,8H2.
What are the key properties of 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine?
4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine has a molecular weight of 201.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine is sourced from PubChem (CID 19855284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).