1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea

C16H20FN5OS — CID 22510025

IUPAC1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCN(c1nnc(NC(=O)Nc2ccc(F)cc2)s1)C1CCCCC1
InChIInChI=1S/C16H20FN5OS/c1-22(13-5-3-2-4-6-13)16-21-20-15(24-16)19-14(23)18-12-9-7-11(17)8-10-12/h7-10,13H,2-6H2,1H3,(H2,18,19,20,23)
InChIKeyZDHMYLAVLJASJO-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.09
Rot. Bonds4

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

1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 22510025) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID22510025
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESCN(c1nnc(NC(=O)Nc2ccc(F)cc2)s1)C1CCCCC1
InChIInChI=1S/C16H20FN5OS/c1-22(13-5-3-2-4-6-13)16-21-20-15(24-16)19-14(23)18-12-9-7-11(17)8-10-12/h7-10,13H,2-6H2,1H3,(H2,18,19,20,23)
InChIKeyZDHMYLAVLJASJO-UHFFFAOYSA-N
XLogP4.09
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (CID 22510025) is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is CN(c1nnc(NC(=O)Nc2ccc(F)cc2)s1)C1CCCCC1.
What is the InChIKey of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ZDHMYLAVLJASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-22(13-5-3-2-4-6-13)16-21-20-15(24-16)19-14(23)18-12-9-7-11(17)8-10-12/h7-10,13H,2-6H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 349.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 22510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).