1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea

C21H20F3N5O2S — CID 24949066

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H20F3N5O2S/c1-20(2,3)13-6-4-12(5-7-13)16-26-18(31-29-16)17(30)27-28-19(32)25-15-10-8-14(9-11-15)21(22,23)24/h4-11H,1-3H3,(H,27,30)(H2,25,28,32)
InChIKeyNTQRKGUDNORNMZ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.68
Rot. Bonds3

About 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 24949066) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID24949066
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H20F3N5O2S/c1-20(2,3)13-6-4-12(5-7-13)16-26-18(31-29-16)17(30)27-28-19(32)25-15-10-8-14(9-11-15)21(22,23)24/h4-11H,1-3H3,(H,27,30)(H2,25,28,32)
InChIKeyNTQRKGUDNORNMZ-UHFFFAOYSA-N
XLogP4.68
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[5-[[[4-(trifluoromethyl)phenyl]carbamothioylamino]carbamoyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 24949372
diethyl-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]azanium
CID 7343077
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
N-(4-fluorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 22520978
N-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 122581614
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate
CID 87368192
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 24949066) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea is CC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NTQRKGUDNORNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-20(2,3)13-6-4-12(5-7-13)16-26-18(31-29-16)17(30)27-28-19(32)25-15-10-8-14(9-11-15)21(22,23)24/h4-11H,1-3H3,(H,27,30)(H2,25,28,32).
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 463.49 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbonyl]amino]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 24949066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).