4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol

C16H23N5OS — CID 102506410

IUPAC4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
SMILESCCCCN(CCCCO)c1ccc(/N=N/c2nncs2)cc1
InChIInChI=1S/C16H23N5OS/c1-2-3-10-21(11-4-5-12-22)15-8-6-14(7-9-15)18-20-16-19-17-13-23-16/h6-9,13,22H,2-5,10-12H2,1H3/b20-18+
InChIKeyAXJMKSHUMKRECN-CZIZESTLSA-N
MW333.46 g/mol
LogP4.33
Rot. Bonds10

About 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol

4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol (PubChem CID 102506410) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol.

Molecular Properties

Compound Name4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
PubChem CID102506410
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
SMILESCCCCN(CCCCO)c1ccc(/N=N/c2nncs2)cc1
InChIInChI=1S/C16H23N5OS/c1-2-3-10-21(11-4-5-12-22)15-8-6-14(7-9-15)18-20-16-19-17-13-23-16/h6-9,13,22H,2-5,10-12H2,1H3/b20-18+
InChIKeyAXJMKSHUMKRECN-CZIZESTLSA-N
XLogP4.33
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-hydroxyethyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]ethanol
CID 102506402
1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol
CID 102506411
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
CID 89267555
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
CID 10161719
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[N-decyl-4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]anilino]ethanol
CID 135225069
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
CID 169054225

Frequently Asked Questions

What is the IUPAC name of 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol?
The IUPAC name of 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol (CID 102506410) is 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol.
What is the SMILES notation for 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol?
The canonical SMILES for 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol is CCCCN(CCCCO)c1ccc(/N=N/c2nncs2)cc1.
What is the InChIKey of 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol?
The InChIKey is AXJMKSHUMKRECN-CZIZESTLSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-2-3-10-21(11-4-5-12-22)15-8-6-14(7-9-15)18-20-16-19-17-13-23-16/h6-9,13,22H,2-5,10-12H2,1H3/b20-18+.
What are the key properties of 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol?
4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol has a molecular weight of 333.46 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol is sourced from PubChem (CID 102506410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).