1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea

C18H21ClF3N3OS2 — CID 5159621

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
SMILESCN(C)Cc1ccc(CSCCNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C18H21ClF3N3OS2/c1-25(2)10-13-4-5-14(26-13)11-28-8-7-23-17(27)24-12-3-6-16(19)15(9-12)18(20,21)22/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyXMPVZGVIDSUWEV-UHFFFAOYSA-N
MW451.97 g/mol
LogP5.23
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 5159621) has the molecular formula C18H21ClF3N3OS2 and a molecular weight of 451.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
PubChem CID5159621
Molecular FormulaC18H21ClF3N3OS2
Molecular Weight451.97 g/mol
Exact Mass451.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
SMILESCN(C)Cc1ccc(CSCCNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C18H21ClF3N3OS2/c1-25(2)10-13-4-5-14(26-13)11-28-8-7-23-17(27)24-12-3-6-16(19)15(9-12)18(20,21)22/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyXMPVZGVIDSUWEV-UHFFFAOYSA-N
XLogP5.23
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
CID 74229490
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
N-(2-acetamidoethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515875
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371013
2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid
CID 118535135

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea (CID 5159621) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea is CN(C)Cc1ccc(CSCCNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)o1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea?
The InChIKey is XMPVZGVIDSUWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3OS2/c1-25(2)10-13-4-5-14(26-13)11-28-8-7-23-17(27)24-12-3-6-16(19)15(9-12)18(20,21)22/h3-6,9H,7-8,10-11H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 451.97 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 5159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).