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

C20H25F2N3OS — CID 2531961

IUPAC1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H25F2N3OS/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(27)23-17-9-11-18(12-10-17)26-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,27)
InChIKeyOTMOZLMINMVTOA-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.44
Rot. Bonds9

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

1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea (PubChem CID 2531961) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
PubChem CID2531961
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC Name1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H25F2N3OS/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(27)23-17-9-11-18(12-10-17)26-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,27)
InChIKeyOTMOZLMINMVTOA-UHFFFAOYSA-N
XLogP4.44
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.44
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

3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7943669
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
(2S)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenylpropanamide
CID 7995629
3-[3-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)ethyl]-1-(3-phenylpropyl)urea
CID 47081849
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea (CID 2531961) is 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea is CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
The InChIKey is OTMOZLMINMVTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-24(2)13-6-14-25(15-16-7-4-3-5-8-16)20(27)23-17-9-11-18(12-10-17)26-19(21)22/h3-5,7-12,19H,6,13-15H2,1-2H3,(H,23,27).
What are the key properties of 1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea?
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea has a molecular weight of 393.50 g/mol, XLogP of 4.44, 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-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 2531961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).