N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide

C14H18N2OS — CID 82103830

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2OS/c1-3-9-16(10-8-13(15)18)14(17)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,18)
InChIKeySHCKLFNZMRAUGO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.30
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide (PubChem CID 82103830) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
PubChem CID82103830
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2OS/c1-3-9-16(10-8-13(15)18)14(17)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,18)
InChIKeySHCKLFNZMRAUGO-UHFFFAOYSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
CID 82103848
N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
CID 82103866
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
CID 82103884
2-(4-methylphenyl)-2-oxo-N,N-bis(prop-2-enyl)acetamide
CID 78843339
N-(3-amino-3-sulfanylidenepropyl)-N-cyclohexyl-4-methylbenzamide
CID 82103913
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(prop-2-enyl)benzamide
CID 35742323
4-ethyl-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 113340627
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide (CID 82103830) is N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide is C=CCN(CCC(N)=S)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide?
The InChIKey is SHCKLFNZMRAUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-9-16(10-8-13(15)18)14(17)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 262.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 82103830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).