1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

C18H20ClFN2OS — CID 4584883

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-14-7-8-16(20)15(19)9-14/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeyLVQCAUUXEJGRFR-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.85
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 4584883) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID4584883
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-14-7-8-16(20)15(19)9-14/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeyLVQCAUUXEJGRFR-UHFFFAOYSA-N
XLogP4.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]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

1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3585682
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3852937
1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3863668
1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (CID 4584883) is 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is Cc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is LVQCAUUXEJGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-14-7-8-16(20)15(19)9-14/h4-9,13H,10H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 366.89 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 4584883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).