1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea

C16H15F2N3O2S — CID 22299939

IUPAC1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea
SMILESNC(=S)N(Cc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H15F2N3O2S/c17-15(18)23-13-8-6-12(7-9-13)14(22)20-21(16(19)24)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,19,24)(H,20,22)
InChIKeyNRQJBOPWMLYNDG-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.68
Rot. Bonds5

About 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea

1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea (PubChem CID 22299939) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea
PubChem CID22299939
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea
SMILESNC(=S)N(Cc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H15F2N3O2S/c17-15(18)23-13-8-6-12(7-9-13)14(22)20-21(16(19)24)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,19,24)(H,20,22)
InChIKeyNRQJBOPWMLYNDG-UHFFFAOYSA-N
XLogP2.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 30581064
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
4-[[4-(difluoromethoxy)benzoyl]amino]benzamide
CID 842852
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
4-(difluoromethoxy)-N-[2-(N-methylanilino)ethyl]benzamide
CID 25394977
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
4-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]benzamide
CID 26027108
N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
CID 126958323
4-(difluoromethoxy)-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62518563
4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide
CID 154750676
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea (CID 22299939) is 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea is NC(=S)N(Cc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea?
The InChIKey is NRQJBOPWMLYNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c17-15(18)23-13-8-6-12(7-9-13)14(22)20-21(16(19)24)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,19,24)(H,20,22).
What are the key properties of 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea?
1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea has a molecular weight of 351.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 22299939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).