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

C14H20N2O2S — CID 54915018

IUPACN-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
SMILESNc1ccc(CN(C2CC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O2S/c15-12-3-1-11(2-4-12)9-16(13-5-6-13)14-7-8-19(17,18)10-14/h1-4,13-14H,5-10,15H2
InChIKeyKLYLTQIDLDWSGQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.42
Rot. Bonds4

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

N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine (PubChem CID 54915018) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
PubChem CID54915018
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
SMILESNc1ccc(CN(C2CC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H20N2O2S/c15-12-3-1-11(2-4-12)9-16(13-5-6-13)14-7-8-19(17,18)10-14/h1-4,13-14H,5-10,15H2
InChIKeyKLYLTQIDLDWSGQ-UHFFFAOYSA-N
XLogP1.42
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.42
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

(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
(3R)-N-[(3-cyclopentyloxyphenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
CID 97332294
4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline
CID 64738781
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-[(4-aminophenyl)methyl]-N-cyclopropyloxan-3-amine
CID 107135009
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
CID 43648422
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine (CID 54915018) is N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine is Nc1ccc(CN(C2CC2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The InChIKey is KLYLTQIDLDWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-12-3-1-11(2-4-12)9-16(13-5-6-13)14-7-8-19(17,18)10-14/h1-4,13-14H,5-10,15H2.
What are the key properties of N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine?
N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine has a molecular weight of 280.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 54915018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).