N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide

C19H23N3O2S — CID 19188429

IUPACN-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
SMILESCN(C)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-22(2)16-12-10-15(11-13-16)20-19(25)21-18(23)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21,23,25)
InChIKeyNRRKWWKZAMVWSV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.42
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide

N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide (PubChem CID 19188429) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
PubChem CID19188429
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
SMILESCN(C)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-22(2)16-12-10-15(11-13-16)20-19(25)21-18(23)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21,23,25)
InChIKeyNRRKWWKZAMVWSV-UHFFFAOYSA-N
XLogP3.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 19188430
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide (CID 19188429) is N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide is CN(C)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide?
The InChIKey is NRRKWWKZAMVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-22(2)16-12-10-15(11-13-16)20-19(25)21-18(23)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21,23,25).
What are the key properties of N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide?
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide has a molecular weight of 357.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide is sourced from PubChem (CID 19188429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).