1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea

C19H24F6N2OS — CID 166152877

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
SMILESCC(C)(C)C(=O)CCCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N2OS/c1-17(2,3)15(28)7-5-4-6-8-26-16(29)27-14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h9-11H,4-8H2,1-3H3,(H2,26,27,29)
InChIKeyDTEVNLWUSMVZLQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP6.19
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea (PubChem CID 166152877) has the molecular formula C19H24F6N2OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
PubChem CID166152877
Molecular FormulaC19H24F6N2OS
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
SMILESCC(C)(C)C(=O)CCCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N2OS/c1-17(2,3)15(28)7-5-4-6-8-26-16(29)27-14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h9-11H,4-8H2,1-3H3,(H2,26,27,29)
InChIKeyDTEVNLWUSMVZLQ-UHFFFAOYSA-N
XLogP6.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea
CID 166152873
1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
CID 170054217
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea (CID 166152877) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea is CC(C)(C)C(=O)CCCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea?
The InChIKey is DTEVNLWUSMVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N2OS/c1-17(2,3)15(28)7-5-4-6-8-26-16(29)27-14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h9-11H,4-8H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea has a molecular weight of 442.47 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea is sourced from PubChem (CID 166152877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).