3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea

C17H16F4N4O2S2 — CID 2368158

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
SMILESCN(NC(=S)Nc1ccc(OC(F)F)cc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F4N4O2S2/c1-25(17(29)23-11-4-8-13(9-5-11)27-15(20)21)24-16(28)22-10-2-6-12(7-3-10)26-14(18)19/h2-9,14-15H,1H3,(H,23,29)(H2,22,24,28)
InChIKeyYQKPBPOSPCEROS-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea

3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea (PubChem CID 2368158) has the molecular formula C17H16F4N4O2S2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
PubChem CID2368158
Molecular FormulaC17H16F4N4O2S2
Molecular Weight448.47 g/mol
Exact Mass448.07
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
SMILESCN(NC(=S)Nc1ccc(OC(F)F)cc1)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F4N4O2S2/c1-25(17(29)23-11-4-8-13(9-5-11)27-15(20)21)24-16(28)22-10-2-6-12(7-3-10)26-14(18)19/h2-9,14-15H,1H3,(H,23,29)(H2,22,24,28)
InChIKeyYQKPBPOSPCEROS-UHFFFAOYSA-N
XLogP4.42
TPSA57.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea 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

3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 7109259
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
CID 2370210
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea (CID 2368158) is 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea is CN(NC(=S)Nc1ccc(OC(F)F)cc1)C(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea?
The InChIKey is YQKPBPOSPCEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2S2/c1-25(17(29)23-11-4-8-13(9-5-11)27-15(20)21)24-16(28)22-10-2-6-12(7-3-10)26-14(18)19/h2-9,14-15H,1H3,(H,23,29)(H2,22,24,28).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea?
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea has a molecular weight of 448.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea is sourced from PubChem (CID 2368158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).