1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea

C19H16N6S3 — CID 73355171

IUPAC1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)cc1
InChIInChI=1S/C19H16N6S3/c1-12-7-9-14(10-8-12)25-16(23-24-19(25)27)15-11-28-18(21-15)22-17(26)20-13-5-3-2-4-6-13/h2-11H,1H3,(H,24,27)(H2,20,21,22,26)
InChIKeyXZULQNOEGSOKMJ-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea

1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 73355171) has the molecular formula C19H16N6S3 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID73355171
Molecular FormulaC19H16N6S3
Molecular Weight424.58 g/mol
Exact Mass424.06
IUPAC Name1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)cc1
InChIInChI=1S/C19H16N6S3/c1-12-7-9-14(10-8-12)25-16(23-24-19(25)27)15-11-28-18(21-15)22-17(26)20-13-5-3-2-4-6-13/h2-11H,1H3,(H,24,27)(H2,20,21,22,26)
InChIKeyXZULQNOEGSOKMJ-UHFFFAOYSA-N
XLogP5.17
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(p-Aminoanilino)-4-phenyl-thiazole
CID 697284
4-(4-Fluorophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 1284592
4-methyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 2336973
1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea
CID 930568
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2115901
N-(3,4-dimethylphenyl)-4-phenyl-1,3-thiazol-2-amine
CID 753967
(4-Methyl-thiazol-2-yl)-p-tolyl-amine
CID 786458
N-(2-fluorophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 873012
5-Methylsulfanyl-4-[2-(4-phenylamino-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18536789
4-[2-(4-Benzyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537046
4-[2-(4-Cyclohexyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537208
5-Methylsulfanyl-4-[2-(4-phenylazo-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18537399

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea (CID 73355171) is 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea is Cc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is XZULQNOEGSOKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S3/c1-12-7-9-14(10-8-12)25-16(23-24-19(25)27)15-11-28-18(21-15)22-17(26)20-13-5-3-2-4-6-13/h2-11H,1H3,(H,24,27)(H2,20,21,22,26).
What are the key properties of 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 424.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 73355171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).