(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

C13H20N2O2S — CID 93463712

IUPAC(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3/t13-/m0/s1
InChIKeyAMXAZPSXQMQGJG-ZDUSSCGKSA-N
MW268.38 g/mol
LogP1.28
Rot. Bonds4

About (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine

(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (PubChem CID 93463712) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
PubChem CID93463712
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3/t13-/m0/s1
InChIKeyAMXAZPSXQMQGJG-ZDUSSCGKSA-N
XLogP1.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
CID 54915018
N-[(4-aminophenyl)methyl]-N-ethylcycloheptanamine
CID 82929453
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 82040848
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine (CID 93463712) is (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is CCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The InChIKey is AMXAZPSXQMQGJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine?
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine has a molecular weight of 268.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 93463712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).