1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea

C18H19Cl2N3O4S — CID 2957216

IUPAC1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)C(C)Oc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H19Cl2N3O4S/c1-10(27-12-5-6-13(19)14(20)9-12)17(24)22-23-18(28)21-11-4-7-15(25-2)16(8-11)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyWFHYYEJOOCBCRP-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea

1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 2957216) has the molecular formula C18H19Cl2N3O4S and a molecular weight of 444.34 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID2957216
Molecular FormulaC18H19Cl2N3O4S
Molecular Weight444.34 g/mol
Exact Mass443.05
IUPAC Name1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)C(C)Oc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H19Cl2N3O4S/c1-10(27-12-5-6-13(19)14(20)9-12)17(24)22-23-18(28)21-11-4-7-15(25-2)16(8-11)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyWFHYYEJOOCBCRP-UHFFFAOYSA-N
XLogP3.80
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238488
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 26802583
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2209428
(2R)-2-(4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 2088418
4-chloro-N'-[2-(3,4-dichlorophenoxy)propanoyl]-2-methoxybenzohydrazide
CID 55821337
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 925231
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 95077681
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 24511211
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266530
N-(3-chloro-4-methoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 2957216) is 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)C(C)Oc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is WFHYYEJOOCBCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S/c1-10(27-12-5-6-13(19)14(20)9-12)17(24)22-23-18(28)21-11-4-7-15(25-2)16(8-11)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28).
What are the key properties of 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 444.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2957216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).