1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea

C18H20ClN3O2S — CID 8655021

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(OCC(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C18H20ClN3O2S/c1-11-5-7-15(8-13(11)3)24-10-17(23)21-22-18(25)20-14-6-4-12(2)16(19)9-14/h4-9H,10H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyNJGZEPOJQJGYRI-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.66
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea (PubChem CID 8655021) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
PubChem CID8655021
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(OCC(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C18H20ClN3O2S/c1-11-5-7-15(8-13(11)3)24-10-17(23)21-22-18(25)20-14-6-4-12(2)16(19)9-14/h4-9H,10H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyNJGZEPOJQJGYRI-UHFFFAOYSA-N
XLogP3.66
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.66
H-Bond Donors ≤ 53
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

2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 18871077
N-(3,5-dichlorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 879851
3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707298
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea
CID 2978395
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea (CID 8655021) is 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea is Cc1ccc(OCC(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea?
The InChIKey is NJGZEPOJQJGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-11-5-7-15(8-13(11)3)24-10-17(23)21-22-18(25)20-14-6-4-12(2)16(19)9-14/h4-9H,10H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea has a molecular weight of 377.90 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 8655021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).