4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid

C13H18N2O2S2 — CID 10732854

IUPAC4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
SMILESCN(C)c1ccc(NC(=S)SCCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O2S2/c1-15(2)11-7-5-10(6-8-11)14-13(18)19-9-3-4-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOQQMIDXURZQPMS-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.05
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid

4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid (PubChem CID 10732854) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
PubChem CID10732854
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
SMILESCN(C)c1ccc(NC(=S)SCCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O2S2/c1-15(2)11-7-5-10(6-8-11)14-13(18)19-9-3-4-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOQQMIDXURZQPMS-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.05
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

4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
CID 71677724
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid
CID 69336849
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid (CID 10732854) is 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid is CN(C)c1ccc(NC(=S)SCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid?
The InChIKey is OQQMIDXURZQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-15(2)11-7-5-10(6-8-11)14-13(18)19-9-3-4-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid?
4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid is sourced from PubChem (CID 10732854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).