N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine

C14H21NO2S — CID 43177616

IUPACN-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
SMILESCCC(NC1CCS(=O)(=O)C1)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-3-14(12-6-4-11(2)5-7-12)15-13-8-9-18(16,17)10-13/h4-7,13-15H,3,8-10H2,1-2H3
InChIKeyVHLDCQFWYOTOGQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.22
Rot. Bonds4

About N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine

N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine (PubChem CID 43177616) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
PubChem CID43177616
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
SMILESCCC(NC1CCS(=O)(=O)C1)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-3-14(12-6-4-11(2)5-7-12)15-13-8-9-18(16,17)10-13/h4-7,13-15H,3,8-10H2,1-2H3
InChIKeyVHLDCQFWYOTOGQ-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-methylphenyl)propyl]-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

N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
1-N-[1-(4-methylphenyl)propyl]cyclobutane-1,3-diamine
CID 80559783
N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide
CID 9453372
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
5-methyl-N-[1-(4-methylphenyl)propyl]thiolan-3-amine
CID 79942182
2-methyl-N-[1-(4-methylphenyl)propyl]cyclohexan-1-amine
CID 43079704
1-methyl-3-[1-(4-methylphenyl)propylamino]pyrrolidin-2-one
CID 103902441
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
N-[(1R)-1-(4-bromophenyl)propyl]cyclopropanamine
CID 30081048
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine (CID 43177616) is N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine is CCC(NC1CCS(=O)(=O)C1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VHLDCQFWYOTOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-14(12-6-4-11(2)5-7-12)15-13-8-9-18(16,17)10-13/h4-7,13-15H,3,8-10H2,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine?
N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine has a molecular weight of 267.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43177616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).