N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine

C15H21NOS — CID 115615614

IUPACN-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine
SMILESC=CCOc1ccc(CNC2CCSCC2)cc1
InChIInChI=1S/C15H21NOS/c1-2-9-17-15-5-3-13(4-6-15)12-16-14-7-10-18-11-8-14/h2-6,14,16H,1,7-12H2
InChIKeyIMLAUZNAUCPYGN-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.24
Rot. Bonds6

About N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine

N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine (PubChem CID 115615614) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine
PubChem CID115615614
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameN-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine
SMILESC=CCOc1ccc(CNC2CCSCC2)cc1
InChIInChI=1S/C15H21NOS/c1-2-9-17-15-5-3-13(4-6-15)12-16-14-7-10-18-11-8-14/h2-6,14,16H,1,7-12H2
InChIKeyIMLAUZNAUCPYGN-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4-prop-2-enoxyphenyl)methyl]thian-4-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-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295418
1-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]piperidin-3-amine
CID 61171932
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N-[[4-(2-but-3-enoxyethoxy)phenyl]methyl]cyclopropanamine
CID 62443056
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]cyclopentan-1-amine
CID 79860887
N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 60699978
N-[[4-(4-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 61025702
(1R)-1-cycloheptyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 81388633
1-cyclopentyl-2-[(4-prop-2-enoxyphenyl)methylamino]ethanol
CID 111425486
N-[(4-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 103701618
2-(4-prop-2-enoxyphenyl)-1,3-dithiolane
CID 11230160
N-methoxy-1-(4-prop-2-enoxyphenyl)methanamine
CID 82706596

Frequently Asked Questions

What is the IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine?
The IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine (CID 115615614) is N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine is C=CCOc1ccc(CNC2CCSCC2)cc1.
What is the InChIKey of N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine?
The InChIKey is IMLAUZNAUCPYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-9-17-15-5-3-13(4-6-15)12-16-14-7-10-18-11-8-14/h2-6,14,16H,1,7-12H2.
What are the key properties of N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine?
N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine has a molecular weight of 263.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine is sourced from PubChem (CID 115615614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).