N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide

C16H22N2OS — CID 82103858

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
SMILESC=CCN(CCC(N)=S)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C16H22N2OS/c1-3-11-18(12-10-15(17)20)16(19)9-8-14-6-4-13(2)5-7-14/h3-7H,1,8-12H2,2H3,(H2,17,20)
InChIKeySBQDUGKWQFSWSC-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.62
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide (PubChem CID 82103858) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
PubChem CID82103858
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
SMILESC=CCN(CCC(N)=S)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C16H22N2OS/c1-3-11-18(12-10-15(17)20)16(19)9-8-14-6-4-13(2)5-7-14/h3-7H,1,8-12H2,2H3,(H2,17,20)
InChIKeySBQDUGKWQFSWSC-UHFFFAOYSA-N
XLogP2.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.62
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-methyl-N-prop-2-enylbenzamide
CID 82103830
4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
CID 82071251
N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
2-methyl-3-[4-(4-methylphenyl)butanoyl-prop-2-enylamino]propanoic acid
CID 82326085
N-(2-aminoethyl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 62505147
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 62367429
3-amino-N-(2-phenylethyl)-N-prop-2-enylpropanamide;hydrochloride
CID 119305396
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
CID 82103848
ethyl 2-[prop-2-enyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 115538896
N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 60702090
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide (CID 82103858) is N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide is C=CCN(CCC(N)=S)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide?
The InChIKey is SBQDUGKWQFSWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-11-18(12-10-15(17)20)16(19)9-8-14-6-4-13(2)5-7-14/h3-7H,1,8-12H2,2H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide has a molecular weight of 290.43 g/mol, XLogP of 2.62, 8 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)-3-(4-methylphenyl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 82103858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).