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

C20H22N4O2S — CID 2884307

IUPAC1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-14(2)15-9-11-17(12-10-15)26-13-18-23-24-20(27-18)22-19(25)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H2,21,22,24,25)
InChIKeyURTCMFOKCOPUNH-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.27
Rot. Bonds7

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

1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 2884307) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID2884307
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESCCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-14(2)15-9-11-17(12-10-15)26-13-18-23-24-20(27-18)22-19(25)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H2,21,22,24,25)
InChIKeyURTCMFOKCOPUNH-UHFFFAOYSA-N
XLogP5.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 2895068
1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1335272
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 811180
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 2884307) is 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is CCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is URTCMFOKCOPUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-14(2)15-9-11-17(12-10-15)26-13-18-23-24-20(27-18)22-19(25)21-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 382.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 2884307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).