5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

C21H18N6S3 — CID 18537399

IUPAC5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(/N=N/c4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H18N6S3/c1-28-20-16(11-18(30-20)19(22)23)17-12-29-21(25-17)24-13-7-9-15(10-8-13)27-26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)/b27-26+
InChIKeyVPPXWZPISZIDSK-CYYJNZCTSA-N
MW450.62 g/mol
LogP7.04
Rot. Bonds7

About 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 18537399) has the molecular formula C21H18N6S3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID18537399
Molecular FormulaC21H18N6S3
Molecular Weight450.62 g/mol
Exact Mass450.08
IUPAC Name5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(/N=N/c4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H18N6S3/c1-28-20-16(11-18(30-20)19(22)23)17-12-29-21(25-17)24-13-7-9-15(10-8-13)27-26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)/b27-26+
InChIKeyVPPXWZPISZIDSK-CYYJNZCTSA-N
XLogP7.04
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-aryl-4-aryl-1,3-thiazole-2-amine, 25
CID 972657
N-aryl-4-aryl-1,3-thiazole-2-amine, 32
CID 25101200
2-(p-Aminoanilino)-4-phenyl-thiazole
CID 697284
(2',4'-Dimethyl-[4,5']bithiazolyl-2-yl)-m-tolyl-amine
CID 3157522
1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea
CID 930568
N-(4-methylphenyl)-N'-[4-(5-methyl-2-thienyl)-1,3-thiazol-2-yl]urea
CID 1223803
N-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1092471
5-Methylsulfanyl-4-[2-(3-phenyl-propylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 9800468
4-[2-(2-Isopropyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9800470
4-[2-(3-Chloro-2-methyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9843613
4-[2-(2-Bromo-4-methyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9846031
4-[2-(2-Bromo-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9867086

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 18537399) is 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(/N=N/c4ccccc4)cc3)n2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is VPPXWZPISZIDSK-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H18N6S3/c1-28-20-16(11-18(30-20)19(22)23)17-12-29-21(25-17)24-13-7-9-15(10-8-13)27-26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)/b27-26+.
What are the key properties of 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 450.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[2-(4-phenyldiazenylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).