1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea

C20H25F2N3S2 — CID 2541230

IUPAC1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H25F2N3S2/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(26)23-17-9-11-18(12-10-17)27-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,26)
InChIKeyKHGLQHIIRGJDIY-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.15
Rot. Bonds9

About 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea

1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea (PubChem CID 2541230) has the molecular formula C20H25F2N3S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
PubChem CID2541230
Molecular FormulaC20H25F2N3S2
Molecular Weight409.57 g/mol
Exact Mass409.15
IUPAC Name1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H25F2N3S2/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(26)23-17-9-11-18(12-10-17)27-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,26)
InChIKeyKHGLQHIIRGJDIY-UHFFFAOYSA-N
XLogP5.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-2-(2,4,6-trifluorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 4321852
N-benzyl-N'-[4-(methylthio)phenyl]urea
CID 2822858
1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-Benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
CID 4272764
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-benzyl-N'-(2-fluorophenyl)-N-isopropylthiourea
CID 2731778
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 971810
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea (CID 2541230) is 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea is CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The InChIKey is KHGLQHIIRGJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3S2/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(26)23-17-9-11-18(12-10-17)27-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,26).
What are the key properties of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea has a molecular weight of 409.57 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 2541230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).