1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H16F3N5O3S — CID 69442962

IUPAC1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Nc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1OC
InChIInChI=1S/C18H16F3N5O3S/c1-28-13-7-6-12(9-14(13)29-2)23-16-25-26-17(30-16)24-15(27)22-11-5-3-4-10(8-11)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,27)
InChIKeyZEZZVZPKLMOXCN-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.96
Rot. Bonds6

About 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 69442962) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID69442962
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Nc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1OC
InChIInChI=1S/C18H16F3N5O3S/c1-28-13-7-6-12(9-14(13)29-2)23-16-25-26-17(30-16)24-15(27)22-11-5-3-4-10(8-11)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,27)
InChIKeyZEZZVZPKLMOXCN-UHFFFAOYSA-N
XLogP4.96
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 11213189
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 69442962) is 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(Nc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZEZZVZPKLMOXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-28-13-7-6-12(9-14(13)29-2)23-16-25-26-17(30-16)24-15(27)22-11-5-3-4-10(8-11)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,27).
What are the key properties of 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 439.42 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69442962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).