1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea

C17H15FN4O3S — CID 1075739

IUPAC1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(-c2nnc(NC(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C17H15FN4O3S/c1-24-13-8-7-10(9-14(13)25-2)15-21-22-17(26-15)20-16(23)19-12-6-4-3-5-11(12)18/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeySIIZPCHQPAYCHW-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.01
Rot. Bonds5

About 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea

1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea (PubChem CID 1075739) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
PubChem CID1075739
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(-c2nnc(NC(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C17H15FN4O3S/c1-24-13-8-7-10(9-14(13)25-2)15-21-22-17(26-15)20-16(23)19-12-6-4-3-5-11(12)18/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeySIIZPCHQPAYCHW-UHFFFAOYSA-N
XLogP4.01
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 166962849
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 743395
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23732255
5-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 156770986
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-(4,5-dimethoxy-2-methylphenyl)-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 47715749
1-(4-amino-2-methoxyphenyl)-3-(2-fluorophenyl)urea
CID 16777814
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea (CID 1075739) is 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea is COc1ccc(-c2nnc(NC(=O)Nc3ccccc3F)s2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The InChIKey is SIIZPCHQPAYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-24-13-8-7-10(9-14(13)25-2)15-21-22-17(26-15)20-16(23)19-12-6-4-3-5-11(12)18/h3-9H,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea has a molecular weight of 374.40 g/mol, XLogP of 4.01, 5 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)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 1075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).