1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

C20H25ClN2OS — CID 3863668

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2OS/c1-14-5-4-6-15(2)19(14)24-13-16(3)23-20(25)22-12-11-17-7-9-18(21)10-8-17/h4-10,16H,11-13H2,1-3H3,(H2,22,23,25)
InChIKeyDEVIDDRNRKTFRB-UHFFFAOYSA-N
MW376.95 g/mol
LogP4.43
Rot. Bonds7

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

1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 3863668) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID3863668
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2OS/c1-14-5-4-6-15(2)19(14)24-13-16(3)23-20(25)22-12-11-17-7-9-18(21)10-8-17/h4-10,16H,11-13H2,1-3H3,(H2,22,23,25)
InChIKeyDEVIDDRNRKTFRB-UHFFFAOYSA-N
XLogP4.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.43
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-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 4584883
1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3585682
1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
CID 5000601
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (CID 3863668) is 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is Cc1cccc(C)c1OCC(C)NC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is DEVIDDRNRKTFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2OS/c1-14-5-4-6-15(2)19(14)24-13-16(3)23-20(25)22-12-11-17-7-9-18(21)10-8-17/h4-10,16H,11-13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 376.95 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 3863668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).