1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea

C12H17ClN2OS — CID 8565165

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C12H17ClN2OS/c1-4-14-12(17)15(2)8-9-7-10(13)5-6-11(9)16-3/h5-7H,4,8H2,1-3H3,(H,14,17)
InChIKeyKWOZYDZCXUSULU-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.67
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea

1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea (PubChem CID 8565165) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea
PubChem CID8565165
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C12H17ClN2OS/c1-4-14-12(17)15(2)8-9-7-10(13)5-6-11(9)16-3/h5-7H,4,8H2,1-3H3,(H,14,17)
InChIKeyKWOZYDZCXUSULU-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea 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-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 8565189
1-[(5-chloro-2-methoxyphenyl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8565188
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-propylthiourea
CID 9097975
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 7944898
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-1-methylurea
CID 119064750
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 115158922
3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea
CID 9098018
4-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(methylsulfamoyl)benzamide
CID 9182996
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(difluoromethoxy)-N-methylbenzamide
CID 55416097

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea (CID 8565165) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea is CCNC(=S)N(C)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea?
The InChIKey is KWOZYDZCXUSULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-4-14-12(17)15(2)8-9-7-10(13)5-6-11(9)16-3/h5-7H,4,8H2,1-3H3,(H,14,17).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea has a molecular weight of 272.80 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea is sourced from PubChem (CID 8565165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).