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

C12H17N3OS — CID 823780

IUPACN-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17N3OS/c1-4-11(16)14-12(17)13-9-5-7-10(8-6-9)15(2)3/h5-8H,4H2,1-3H3,(H2,13,14,16,17)
InChIKeyZSRGGTRXLNHVSK-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.98
Rot. Bonds3

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

N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide (PubChem CID 823780) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
PubChem CID823780
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17N3OS/c1-4-11(16)14-12(17)13-9-5-7-10(8-6-9)15(2)3/h5-8H,4H2,1-3H3,(H2,13,14,16,17)
InChIKeyZSRGGTRXLNHVSK-UHFFFAOYSA-N
XLogP1.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635791
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide (CID 823780) is N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide?
The InChIKey is ZSRGGTRXLNHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-11(16)14-12(17)13-9-5-7-10(8-6-9)15(2)3/h5-8H,4H2,1-3H3,(H2,13,14,16,17).
What are the key properties of N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide?
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide has a molecular weight of 251.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 823780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).