1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea

C17H18ClN3O2S — CID 9480040

IUPAC1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccccc1OCCC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3O2S/c1-12-5-2-3-8-15(12)23-10-9-16(22)20-21-17(24)19-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyBKZFZFQSBLSINN-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.44
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea

1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea (PubChem CID 9480040) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
PubChem CID9480040
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccccc1OCCC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3O2S/c1-12-5-2-3-8-15(12)23-10-9-16(22)20-21-17(24)19-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyBKZFZFQSBLSINN-UHFFFAOYSA-N
XLogP3.44
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.44
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

1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
3-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 9402778
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea (CID 9480040) is 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea is Cc1ccccc1OCCC(=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The InChIKey is BKZFZFQSBLSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-12-5-2-3-8-15(12)23-10-9-16(22)20-21-17(24)19-14-7-4-6-13(18)11-14/h2-8,11H,9-10H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea has a molecular weight of 363.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea is sourced from PubChem (CID 9480040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).