1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

C23H24F4N4O3S — CID 166963054

IUPAC1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESCCCCCCOc1ccccc1-c1nnc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)s1
InChIInChI=1S/C23H24F4N4O3S/c1-2-3-4-7-14-33-18-9-6-5-8-17(18)19-30-31-22(35-19)29-21(32)28-15-10-12-16(13-11-15)34-23(26,27)20(24)25/h5-6,8-13,20H,2-4,7,14H2,1H3,(H2,28,29,31,32)
InChIKeyNLUDMRBFHGEBGH-UHFFFAOYSA-N
MW512.53 g/mol
LogP7.04
Rot. Bonds12

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

1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (PubChem CID 166963054) has the molecular formula C23H24F4N4O3S and a molecular weight of 512.53 g/mol. Its IUPAC name is 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
PubChem CID166963054
Molecular FormulaC23H24F4N4O3S
Molecular Weight512.53 g/mol
Exact Mass512.15
IUPAC Name1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESCCCCCCOc1ccccc1-c1nnc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)s1
InChIInChI=1S/C23H24F4N4O3S/c1-2-3-4-7-14-33-18-9-6-5-8-17(18)19-30-31-22(35-19)29-21(32)28-15-10-12-16(13-11-15)34-23(26,27)20(24)25/h5-6,8-13,20H,2-4,7,14H2,1H3,(H2,28,29,31,32)
InChIKeyNLUDMRBFHGEBGH-UHFFFAOYSA-N
XLogP7.04
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075797
1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 808856
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
1-(4-ethoxyphenyl)-3-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335320
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid
CID 122094679

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The IUPAC name of 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (CID 166963054) is 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is CCCCCCOc1ccccc1-c1nnc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)s1.
What is the InChIKey of 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The InChIKey is NLUDMRBFHGEBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S/c1-2-3-4-7-14-33-18-9-6-5-8-17(18)19-30-31-22(35-19)29-21(32)28-15-10-12-16(13-11-15)34-23(26,27)20(24)25/h5-6,8-13,20H,2-4,7,14H2,1H3,(H2,28,29,31,32).
What are the key properties of 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea has a molecular weight of 512.53 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is sourced from PubChem (CID 166963054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).