1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea

C18H18F3N3O2S — CID 9158023

IUPAC1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3N3O2S/c1-11(2)12-3-7-14(8-4-12)22-17(27)24-23-16(25)13-5-9-15(10-6-13)26-18(19,20)21/h3-11H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyBFLIIVZXEIEZSF-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.34
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea

1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea (PubChem CID 9158023) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
PubChem CID9158023
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3N3O2S/c1-11(2)12-3-7-14(8-4-12)22-17(27)24-23-16(25)13-5-9-15(10-6-13)26-18(19,20)21/h3-11H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyBFLIIVZXEIEZSF-UHFFFAOYSA-N
XLogP4.34
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
N-[4-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]phenyl]acetamide
CID 17177513
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 9011573
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8001046
1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 4303852
1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
CID 8969156
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea (CID 9158023) is 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea is CC(C)c1ccc(NC(=S)NNC(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The InChIKey is BFLIIVZXEIEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-11(2)12-3-7-14(8-4-12)22-17(27)24-23-16(25)13-5-9-15(10-6-13)26-18(19,20)21/h3-11H,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea has a molecular weight of 397.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 9158023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).