1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea

C15H21Cl2N3O2S — CID 9425938

IUPAC1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2S/c1-15(2,3)18-14(23)20-19-13(21)5-4-8-22-12-7-6-10(16)9-11(12)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyQDZVEGIISGTVQU-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.45
Rot. Bonds5

About 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea

1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea (PubChem CID 9425938) has the molecular formula C15H21Cl2N3O2S and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
PubChem CID9425938
Molecular FormulaC15H21Cl2N3O2S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2S/c1-15(2,3)18-14(23)20-19-13(21)5-4-8-22-12-7-6-10(16)9-11(12)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyQDZVEGIISGTVQU-UHFFFAOYSA-N
XLogP3.45
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.45
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'}

Analyze 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
CID 4530961
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 17374991
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
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
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea (CID 9425938) is 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea is CC(C)(C)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea?
The InChIKey is QDZVEGIISGTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2S/c1-15(2,3)18-14(23)20-19-13(21)5-4-8-22-12-7-6-10(16)9-11(12)17/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea?
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea has a molecular weight of 378.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea is sourced from PubChem (CID 9425938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).