1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

C18H20Cl2N2OS — CID 3733761

IUPAC1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H20Cl2N2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-14(19)7-15(20)9-16/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeySCNOFWAPYFQXON-UHFFFAOYSA-N
MW383.34 g/mol
LogP5.36
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 3733761) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID3733761
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H20Cl2N2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-14(19)7-15(20)9-16/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeySCNOFWAPYFQXON-UHFFFAOYSA-N
XLogP5.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 4584883
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
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-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3863668
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3852937
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (CID 3733761) is 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is Cc1cccc(C)c1OCC(C)NC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is SCNOFWAPYFQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-14(19)7-15(20)9-16/h4-9,13H,10H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 383.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 3733761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).