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

C20H18N6O2S3 — CID 73353663

IUPAC1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCOc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29)
InChIKeyVAYZCKOXESGWHX-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.88
Rot. Bonds6

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

1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 73353663) has the molecular formula C20H18N6O2S3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID73353663
Molecular FormulaC20H18N6O2S3
Molecular Weight470.61 g/mol
Exact Mass470.07
IUPAC Name1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCOc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29)
InChIKeyVAYZCKOXESGWHX-UHFFFAOYSA-N
XLogP4.88
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(pyridin-2-yl)-1,3-thiazol-2-amine
CID 972841
N-(2,4-dimethoxyphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
CID 972358
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 71478212
N-(2,4-dimethoxyphenyl)-4-(2-thienyl)-1,3-thiazol-2-amine
CID 973116
N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 1299822
N-(2,4-dimethoxyphenyl)-2-(2-(3-(2-methoxyphenyl)ureido)thiazol-4-yl)acetamide
CID 18567667
N-acetyl-N-[4-[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 72205793
N-acetyl-N-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 72205794
N-(2,4-dimethoxyphenyl)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2973371
N-(2,4-dimethoxyphenyl)-2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetamide
CID 30859974
2-((4-(difluoromethoxy)phenyl)amino)-N-(2,4-dimethoxyphenyl)thiazole-4-carboxamide
CID 30860205
4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 46193273

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea (CID 73353663) is 1-[4-[4-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea is COc1ccc(-n2c(-c3csc(NC(=S)Nc4ccccc4)n3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is VAYZCKOXESGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29).
What are the key properties of 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 470.61 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 73353663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).