1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea

C17H17Cl2N3O2S — CID 3309711

IUPAC1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
SMILESCCc1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2N3O2S/c1-2-11-3-6-13(7-4-11)24-10-16(23)21-22-17(25)20-15-8-5-12(18)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyXAUUAILCAMBETA-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.95
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea

1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea (PubChem CID 3309711) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
PubChem CID3309711
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
SMILESCCc1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2N3O2S/c1-2-11-3-6-13(7-4-11)24-10-16(23)21-22-17(25)20-15-8-5-12(18)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyXAUUAILCAMBETA-UHFFFAOYSA-N
XLogP3.95
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.95
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

N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
1-(5-chloro-2-methoxyphenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]urea
CID 4055904
2-(4-tert-butylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380157
N-(2,4-dichlorophenyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 2515961
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17283054
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
N-(2,4-dichlorophenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733017
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 40666473

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea (CID 3309711) is 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea is CCc1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The InChIKey is XAUUAILCAMBETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-2-11-3-6-13(7-4-11)24-10-16(23)21-22-17(25)20-15-8-5-12(18)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea has a molecular weight of 398.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 3309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).