1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea

C16H13F3N5O2S+ — CID 162542090

IUPAC1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESC[s+]1c(NC(=O)Nc2cccc(OC(F)(F)F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H12F3N5O2S/c1-27-13(10-5-7-20-8-6-10)23-24-15(27)22-14(25)21-11-3-2-4-12(9-11)26-16(17,18)19/h2-9H,1H3,(H-,20,21,22,24,25)/p+1
InChIKeyIQSHCVMKQAWMBG-UHFFFAOYSA-O
MW396.37 g/mol
LogP4.37
Rot. Bonds4

About 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea

1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 162542090) has the molecular formula C16H13F3N5O2S+ and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID162542090
Molecular FormulaC16H13F3N5O2S+
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESC[s+]1c(NC(=O)Nc2cccc(OC(F)(F)F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H12F3N5O2S/c1-27-13(10-5-7-20-8-6-10)23-24-15(27)22-14(25)21-11-3-2-4-12(9-11)26-16(17,18)19/h2-9H,1H3,(H-,20,21,22,24,25)/p+1
InChIKeyIQSHCVMKQAWMBG-UHFFFAOYSA-O
XLogP4.37
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-amino-4-pyridinyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142716778
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
N-(pyridin-4-ylmethyl)-N'-[3-(trifluoromethoxy)phenyl]oxamide
CID 86995360
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 66545932
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
2,3-dihydroxy-5-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 59014806

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 162542090) is 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea is C[s+]1c(NC(=O)Nc2cccc(OC(F)(F)F)c2)nnc1-c1ccncc1.
What is the InChIKey of 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is IQSHCVMKQAWMBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12F3N5O2S/c1-27-13(10-5-7-20-8-6-10)23-24-15(27)22-14(25)21-11-3-2-4-12(9-11)26-16(17,18)19/h2-9H,1H3,(H-,20,21,22,24,25)/p+1.
What are the key properties of 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 396.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162542090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).