3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide

C17H33IN2OS — CID 126513846

IUPAC3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide
SMILESC=CCN(CC(C)(C)I)C(=O)CC(CNC)SCC(C)(C)C
InChIInChI=1S/C17H33IN2OS/c1-8-9-20(12-17(5,6)18)15(21)10-14(11-19-7)22-13-16(2,3)4/h8,14,19H,1,9-13H2,2-7H3
InChIKeyMIWROWARLWSLNG-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.97
Rot. Bonds10

About 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide

3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide (PubChem CID 126513846) has the molecular formula C17H33IN2OS and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide
PubChem CID126513846
Molecular FormulaC17H33IN2OS
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC Name3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide
SMILESC=CCN(CC(C)(C)I)C(=O)CC(CNC)SCC(C)(C)C
InChIInChI=1S/C17H33IN2OS/c1-8-9-20(12-17(5,6)18)15(21)10-14(11-19-7)22-13-16(2,3)4/h8,14,19H,1,9-13H2,2-7H3
InChIKeyMIWROWARLWSLNG-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-3-(2,2-dimethylpropylsulfanyl)-4-(methylamino)butanamide
CID 126513937
4-(dimethylamino)-N-prop-2-enyl-N-propyl-3-propylsulfanylbutanamide
CID 88944013
2-[(3-amino-5,5-dimethylhexanoyl)-prop-2-enylamino]acetic acid
CID 113497085
3-tert-butyl-1-ethyl-1-prop-2-enylurea
CID 115695087
4-amino-3-methyl-N,N-bis(prop-2-enyl)butanamide
CID 81070887
N-(2-methoxyethyl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 103338873
2-amino-3,3-dimethyl-N,N-bis(prop-2-enyl)butanamide
CID 76892270
2-bromo-N-ethyl-2-methyl-N-prop-2-enylpropanamide
CID 114329005
2-[(2-methylpropan-2-yl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 112604821
3-amino-N-(2-methoxyethyl)-4,4-dimethyl-N-prop-2-enylpentanamide
CID 103338776
3-oxo-N-(2,4,4,5,5-pentafluoro-2-methyloctyl)-N-prop-2-enylbutanamide
CID 166839847
(2S)-2-amino-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)propanamide
CID 119303350

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide?
The IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide (CID 126513846) is 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide?
The canonical SMILES for 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide is C=CCN(CC(C)(C)I)C(=O)CC(CNC)SCC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide?
The InChIKey is MIWROWARLWSLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33IN2OS/c1-8-9-20(12-17(5,6)18)15(21)10-14(11-19-7)22-13-16(2,3)4/h8,14,19H,1,9-13H2,2-7H3.
What are the key properties of 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide?
3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide has a molecular weight of 440.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfanyl)-N-(2-iodo-2-methylpropyl)-4-(methylamino)-N-prop-2-enylbutanamide is sourced from PubChem (CID 126513846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).