1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea

C18H18Cl2FN3O2S — CID 17374991

IUPAC1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18Cl2FN3O2S/c19-13-5-8-16(15(20)10-13)26-9-1-2-17(25)23-24-18(27)22-11-12-3-6-14(21)7-4-12/h3-8,10H,1-2,9,11H2,(H,23,25)(H2,22,24,27)
InChIKeyNRDLTGUGSXHOIZ-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.99
Rot. Bonds7

About 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17374991) has the molecular formula C18H18Cl2FN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17374991
Molecular FormulaC18H18Cl2FN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.05
IUPAC Name1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18Cl2FN3O2S/c19-13-5-8-16(15(20)10-13)26-9-1-2-17(25)23-24-18(27)22-11-12-3-6-14(21)7-4-12/h3-8,10H,1-2,9,11H2,(H,23,25)(H2,22,24,27)
InChIKeyNRDLTGUGSXHOIZ-UHFFFAOYSA-N
XLogP3.99
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
CID 8942228
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-(3,5-difluorophenyl)butanamide
CID 17271736
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 17374991) is 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea is O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is NRDLTGUGSXHOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2S/c19-13-5-8-16(15(20)10-13)26-9-1-2-17(25)23-24-18(27)22-11-12-3-6-14(21)7-4-12/h3-8,10H,1-2,9,11H2,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 430.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17374991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).