1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C12H10ClF3N4O3S — CID 11246047

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O3S/c1-22-7-4-8(23-2)6(3-5(7)13)17-10(21)18-11-20-19-9(24-11)12(14,15)16/h3-4H,1-2H3,(H2,17,18,20,21)
InChIKeyZDOPWLVPJFRCRV-UHFFFAOYSA-N
MW382.75 g/mol
LogP3.87
Rot. Bonds4

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

1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 11246047) has the molecular formula C12H10ClF3N4O3S and a molecular weight of 382.75 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID11246047
Molecular FormulaC12H10ClF3N4O3S
Molecular Weight382.75 g/mol
Exact Mass382.01
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O3S/c1-22-7-4-8(23-2)6(3-5(7)13)17-10(21)18-11-20-19-9(24-11)12(14,15)16/h3-4H,1-2H3,(H2,17,18,20,21)
InChIKeyZDOPWLVPJFRCRV-UHFFFAOYSA-N
XLogP3.87
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 10046114
4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783115
1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 11406150
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 55636737
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 23118601
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-difluorophenyl)urea
CID 54161267
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-5-methylfuran-2-carboxylic acid
CID 174451104
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827293

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 11246047) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(OC)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZDOPWLVPJFRCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O3S/c1-22-7-4-8(23-2)6(3-5(7)13)17-10(21)18-11-20-19-9(24-11)12(14,15)16/h3-4H,1-2H3,(H2,17,18,20,21).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 382.75 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 11246047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).