3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea

C18H20ClN3O2S — CID 7978949

IUPAC3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
SMILESCc1cc(OCC(=O)NN(C)C(=S)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H20ClN3O2S/c1-13-10-15(8-9-16(13)19)24-12-17(23)21-22(2)18(25)20-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyGBLSBCCXOWEWKZ-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.06
Rot. Bonds5

About 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea

3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea (PubChem CID 7978949) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
PubChem CID7978949
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
SMILESCc1cc(OCC(=O)NN(C)C(=S)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H20ClN3O2S/c1-13-10-15(8-9-16(13)19)24-12-17(23)21-22(2)18(25)20-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyGBLSBCCXOWEWKZ-UHFFFAOYSA-N
XLogP3.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978947
1-benzyl-3-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]urea
CID 24559610
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779
N-benzyl-2-(4-chloro-3-ethylphenoxy)acetamide
CID 7642627
3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea
CID 2523245
2-(4-chloro-3-methylphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007347
2-(4-chloro-3-methylphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7794665
2-(4-chloro-3-methylphenoxy)-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide
CID 26423151
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea (CID 7978949) is 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea is Cc1cc(OCC(=O)NN(C)C(=S)NCc2ccccc2)ccc1Cl.
What is the InChIKey of 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea?
The InChIKey is GBLSBCCXOWEWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-13-10-15(8-9-16(13)19)24-12-17(23)21-22(2)18(25)20-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,25)(H,21,23).
What are the key properties of 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea?
3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea has a molecular weight of 377.90 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea is sourced from PubChem (CID 7978949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).