1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

C18H18N4O3S — CID 1075778

IUPAC1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-8-12(10-15(14)25-2)11-16-21-22-18(26-16)20-17(23)19-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyJUBXKLDMNCPOLM-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.79
Rot. Bonds6

About 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 1075778) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID1075778
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-8-12(10-15(14)25-2)11-16-21-22-18(26-16)20-17(23)19-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyJUBXKLDMNCPOLM-UHFFFAOYSA-N
XLogP3.79
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 1075778) is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1OC.
What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is JUBXKLDMNCPOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-9-8-12(10-15(14)25-2)11-16-21-22-18(26-16)20-17(23)19-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 370.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 1075778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).