1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C19H18F6N2O3S — CID 42625366

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C19H18F6N2O3S/c1-28-14-4-10(5-15(29-2)16(14)30-3)9-26-17(31)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h4-8H,9H2,1-3H3,(H2,26,27,31)
InChIKeyMKKSXBGNJCUXJM-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.24
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 42625366) has the molecular formula C19H18F6N2O3S and a molecular weight of 468.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID42625366
Molecular FormulaC19H18F6N2O3S
Molecular Weight468.42 g/mol
Exact Mass468.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C19H18F6N2O3S/c1-28-14-4-10(5-15(29-2)16(14)30-3)9-26-17(31)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h4-8H,9H2,1-3H3,(H2,26,27,31)
InChIKeyMKKSXBGNJCUXJM-UHFFFAOYSA-N
XLogP5.24
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34964094
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683284
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272370
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
CID 8620475
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 42625366) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is MKKSXBGNJCUXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3S/c1-28-14-4-10(5-15(29-2)16(14)30-3)9-26-17(31)27-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h4-8H,9H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 468.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 42625366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).