N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline

C17H17N7S2 — CID 20761070

IUPACN,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
SMILESCSc1nnc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)s1
InChIInChI=1S/C17H17N7S2/c1-24(2)15-10-8-14(9-11-15)19-18-12-4-6-13(7-5-12)20-21-16-22-23-17(25-3)26-16/h4-11H,1-3H3/b19-18+,21-20+
InChIKeyCWUNNKRBONYBJP-HYGARKJASA-N
MW383.51 g/mol
LogP6.16
Rot. Bonds6

About N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline

N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline (PubChem CID 20761070) has the molecular formula C17H17N7S2 and a molecular weight of 383.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
PubChem CID20761070
Molecular FormulaC17H17N7S2
Molecular Weight383.51 g/mol
Exact Mass383.10
IUPAC NameN,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
SMILESCSc1nnc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)s1
InChIInChI=1S/C17H17N7S2/c1-24(2)15-10-8-14(9-11-15)19-18-12-4-6-13(7-5-12)20-21-16-22-23-17(25-3)26-16/h4-11H,1-3H3/b19-18+,21-20+
InChIKeyCWUNNKRBONYBJP-HYGARKJASA-N
XLogP6.16
TPSA78.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
CID 158436912
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
CID 139221936
N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline
CID 20761069
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 102222446
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline
CID 9592
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
N,N-dimethyl-4-[(5-methyl-2-pyridinyl)diazenyl]aniline
CID 87314088
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380
1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
CID 89354990

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline (CID 20761070) is N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline is CSc1nnc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)s1.
What is the InChIKey of N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The InChIKey is CWUNNKRBONYBJP-HYGARKJASA-N. The full InChI is InChI=1S/C17H17N7S2/c1-24(2)15-10-8-14(9-11-15)19-18-12-4-6-13(7-5-12)20-21-16-22-23-17(25-3)26-16/h4-11H,1-3H3/b19-18+,21-20+.
What are the key properties of N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline has a molecular weight of 383.51 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline is sourced from PubChem (CID 20761070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).