N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide

C15H20N2OS — CID 166854833

IUPACN-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide
SMILESC/N=C/C(=C\N(C=O)C(C)C)SCc1ccccc1
InChIInChI=1S/C15H20N2OS/c1-13(2)17(12-18)10-15(9-16-3)19-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b15-10+,16-9+
InChIKeyUJPWYMDCSJDOTJ-BXIATTARSA-N
MW276.41 g/mol
LogP3.33
Rot. Bonds7

About N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide

N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide (PubChem CID 166854833) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide
PubChem CID166854833
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide
SMILESC/N=C/C(=C\N(C=O)C(C)C)SCc1ccccc1
InChIInChI=1S/C15H20N2OS/c1-13(2)17(12-18)10-15(9-16-3)19-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b15-10+,16-9+
InChIKeyUJPWYMDCSJDOTJ-BXIATTARSA-N
XLogP3.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine
CID 135159930
S-benzyl N-phenylcarbamothioate
CID 11459176
3-[benzyl(formyl)amino]-2-oxobutanoic acid
CID 139335016
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
CID 69128645
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
3-methyl-4-methylimino-1-phenylbutan-2-one
CID 91342437
formic acid;2-methylpropylbenzene
CID 162001374
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
benzyl N'-phenylcarbamimidothioate
CID 8774856
2-benzylsulfanyl-N,N-dimethylprop-2-en-1-amine
CID 16726576

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide?
The IUPAC name of N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide (CID 166854833) is N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide?
The canonical SMILES for N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide is C/N=C/C(=C\N(C=O)C(C)C)SCc1ccccc1.
What is the InChIKey of N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide?
The InChIKey is UJPWYMDCSJDOTJ-BXIATTARSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-13(2)17(12-18)10-15(9-16-3)19-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b15-10+,16-9+.
What are the key properties of N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide?
N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide has a molecular weight of 276.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-benzylsulfanyl-3-methyliminoprop-1-enyl]-N-propan-2-ylformamide is sourced from PubChem (CID 166854833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).