1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea

C16H17ClN2OS — CID 100749748

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-12-6-8-13(9-7-12)19-16(21)18-10-11-20-15-5-3-2-4-14(15)17/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyRMIQCFFFMAVTHU-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.01
Rot. Bonds5

About 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 100749748) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID100749748
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-12-6-8-13(9-7-12)19-16(21)18-10-11-20-15-5-3-2-4-14(15)17/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyRMIQCFFFMAVTHU-UHFFFAOYSA-N
XLogP4.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-[2-(2,4-dimethylphenoxy)ethyl]-3-phenylthiourea
CID 92541792
3-(2-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 39087955
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100750010
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100749820

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea (CID 100749748) is 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCOc2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is RMIQCFFFMAVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-12-6-8-13(9-7-12)19-16(21)18-10-11-20-15-5-3-2-4-14(15)17/h2-9H,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 100749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).