N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide

C16H21Cl2N3O3S — CID 4923094

IUPACN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O3S/c1-10(2)8-15(23)19-16(25)21-20-14(22)4-3-7-24-13-6-5-11(17)9-12(13)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyPLIWCQWOHYPYTH-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.22
Rot. Bonds7

About N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide (PubChem CID 4923094) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
PubChem CID4923094
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O3S/c1-10(2)8-15(23)19-16(25)21-20-14(22)4-3-7-24-13-6-5-11(17)9-12(13)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyPLIWCQWOHYPYTH-UHFFFAOYSA-N
XLogP3.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide (CID 4923094) is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide?
The InChIKey is PLIWCQWOHYPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c1-10(2)8-15(23)19-16(25)21-20-14(22)4-3-7-24-13-6-5-11(17)9-12(13)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide?
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide has a molecular weight of 406.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 4923094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).