1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea

C18H26FN5OS — CID 22510800

IUPAC1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)cc1F
InChIInChI=1S/C18H26FN5OS/c1-11(2)9-24(10-12(3)4)18-23-22-17(26-18)21-16(25)20-14-7-6-13(5)15(19)8-14/h6-8,11-12H,9-10H2,1-5H3,(H2,20,21,22,25)
InChIKeyWJJDZYSHBCEBPP-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.75
Rot. Bonds7

About 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 22510800) has the molecular formula C18H26FN5OS and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID22510800
Molecular FormulaC18H26FN5OS
Molecular Weight379.51 g/mol
Exact Mass379.18
IUPAC Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)cc1F
InChIInChI=1S/C18H26FN5OS/c1-11(2)9-24(10-12(3)4)18-23-22-17(26-18)21-16(25)20-14-7-6-13(5)15(19)8-14/h6-8,11-12H,9-10H2,1-5H3,(H2,20,21,22,25)
InChIKeyWJJDZYSHBCEBPP-UHFFFAOYSA-N
XLogP4.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 22510787
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 22510795
1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11544581
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea
CID 22510788
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
1-(3-fluoro-4-methylphenyl)-3-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 50802424
1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 111431072

Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 22510800) is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)cc1F.
What is the InChIKey of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is WJJDZYSHBCEBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5OS/c1-11(2)9-24(10-12(3)4)18-23-22-17(26-18)21-16(25)20-14-7-6-13(5)15(19)8-14/h6-8,11-12H,9-10H2,1-5H3,(H2,20,21,22,25).
What are the key properties of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 379.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 22510800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).