1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

C12H17ClN2OS — CID 78751761

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-9(10-3-5-11(13)6-4-10)15-12(17)14-7-8-16-2/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyNNUUAOOPWWWHKU-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.51
Rot. Bonds5

About 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 78751761) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID78751761
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-9(10-3-5-11(13)6-4-10)15-12(17)14-7-8-16-2/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyNNUUAOOPWWWHKU-UHFFFAOYSA-N
XLogP2.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.51
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-(2,4-Dichlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 2404832
1-[2-(2,4-Dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 3639215
1-[2-(4-Chlorophenyl)ethyl]-3-cyclohexylthiourea
CID 7943416
1-[(4-Chlorophenyl)methyl]-3-propylthiourea
CID 2122189
1-Benzyl-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 7943415
2-(4-Chlorophenyl)-2-((2-methoxyethyl)amino) acetonitrile (44)
CID 56840735
1-[2-(4-Chlorophenyl)ethyl]-3-cyclopentylthiourea
CID 891637
{[(4-Chlorophenyl)methyl]amino}(cyclohexylamino)methane-1-thione
CID 2787292
1-(4-Chlorobenzyl)-3-ethylthiourea
CID 2917805
1-(4-Chlorobenzyl)-3-methylthiourea
CID 799744
1-[(3-Chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 9903363
1-[(4-Chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea
CID 2207176

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (CID 78751761) is 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NNUUAOOPWWWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-9(10-3-5-11(13)6-4-10)15-12(17)14-7-8-16-2/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 272.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 78751761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).