3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea

C18H23F2N3OS2 — CID 7943669

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H23F2N3OS2/c1-22(2)10-4-11-23(13-16-5-3-12-26-16)18(25)21-14-6-8-15(9-7-14)24-17(19)20/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,25)
InChIKeyMPBAVHMCSSZNIR-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.50
Rot. Bonds9

About 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 7943669) has the molecular formula C18H23F2N3OS2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID7943669
Molecular FormulaC18H23F2N3OS2
Molecular Weight399.53 g/mol
Exact Mass399.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCN(Cc1cccs1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H23F2N3OS2/c1-22(2)10-4-11-23(13-16-5-3-12-26-16)18(25)21-14-6-8-15(9-7-14)24-17(19)20/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,25)
InChIKeyMPBAVHMCSSZNIR-UHFFFAOYSA-N
XLogP4.50
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2531961
3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4080890
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8966062
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 8676261
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504242

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 7943669) is 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is CN(C)CCCN(Cc1cccs1)C(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is MPBAVHMCSSZNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3OS2/c1-22(2)10-4-11-23(13-16-5-3-12-26-16)18(25)21-14-6-8-15(9-7-14)24-17(19)20/h3,5-9,12,17H,4,10-11,13H2,1-2H3,(H,21,25).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 399.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 7943669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).