4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide

C17H16Cl2N4O3S — CID 4500973

IUPAC4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C17H16Cl2N4O3S/c18-12-3-4-14(13(19)10-12)26-9-1-2-15(24)21-17(27)23-22-16(25)11-5-7-20-8-6-11/h3-8,10H,1-2,9H2,(H,22,25)(H2,21,23,24,27)
InChIKeyDPCCNYRDGAXLCW-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.88
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide (PubChem CID 4500973) has the molecular formula C17H16Cl2N4O3S and a molecular weight of 427.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
PubChem CID4500973
Molecular FormulaC17H16Cl2N4O3S
Molecular Weight427.31 g/mol
Exact Mass426.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C17H16Cl2N4O3S/c18-12-3-4-14(13(19)10-12)26-9-1-2-15(24)21-17(27)23-22-16(25)11-5-7-20-8-6-11/h3-8,10H,1-2,9H2,(H,22,25)(H2,21,23,24,27)
InChIKeyDPCCNYRDGAXLCW-UHFFFAOYSA-N
XLogP2.88
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
N-[4-[[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 3301009
4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
CID 4501147
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
4-(2,4-dichlorophenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]butanamide
CID 4500960
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
4-(2,4-dichlorophenoxy)-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 4136628
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide (CID 4500973) is 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide?
The InChIKey is DPCCNYRDGAXLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S/c18-12-3-4-14(13(19)10-12)26-9-1-2-15(24)21-17(27)23-22-16(25)11-5-7-20-8-6-11/h3-8,10H,1-2,9H2,(H,22,25)(H2,21,23,24,27).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide has a molecular weight of 427.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide is sourced from PubChem (CID 4500973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).