N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine

C16H26N2O2S — CID 43679696

IUPACN-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCCN(CC)c1ccc(CNC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O2S/c1-4-18(5-2)15-8-6-14(7-9-15)12-17-16(3)10-11-21(19,20)13-16/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyDKWRFWCEWAMXSK-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.20
Rot. Bonds6

About N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679696) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679696
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCCN(CC)c1ccc(CNC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H26N2O2S/c1-4-18(5-2)15-8-6-14(7-9-15)12-17-16(3)10-11-21(19,20)13-16/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyDKWRFWCEWAMXSK-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
CID 43424921
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
N,N-diethyl-4-[[(1-methylcyclopropyl)methylamino]methyl]aniline
CID 103724362
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415953
(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51427600
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
N,N-dimethyl-4-[[(1-methylcyclopropyl)amino]methyl]aniline
CID 115635128

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43679696) is N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine is CCN(CC)c1ccc(CNC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is DKWRFWCEWAMXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-18(5-2)15-8-6-14(7-9-15)12-17-16(3)10-11-21(19,20)13-16/h6-9,17H,4-5,10-13H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 310.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).