N,N-bis(benzylsulfanylmethyl)prop-2-enamide

C19H21NOS2 — CID 57114251

IUPACN,N-bis(benzylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)N(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C19H21NOS2/c1-2-19(21)20(15-22-13-17-9-5-3-6-10-17)16-23-14-18-11-7-4-8-12-18/h2-12H,1,13-16H2
InChIKeyBWAFPKDANMZUNX-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.78
Rot. Bonds9

About N,N-bis(benzylsulfanylmethyl)prop-2-enamide

N,N-bis(benzylsulfanylmethyl)prop-2-enamide (PubChem CID 57114251) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is N,N-bis(benzylsulfanylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(benzylsulfanylmethyl)prop-2-enamide
PubChem CID57114251
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC NameN,N-bis(benzylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)N(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C19H21NOS2/c1-2-19(21)20(15-22-13-17-9-5-3-6-10-17)16-23-14-18-11-7-4-8-12-18/h2-12H,1,13-16H2
InChIKeyBWAFPKDANMZUNX-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
N-(8-benzylsulfanyloctyl)-N-methylprop-2-enamide
CID 162364415
benzylsulfanylmethyl prop-2-enoate
CID 141067700
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
N-benzyl-N-[2-[benzyl(buta-1,3-dien-2-yl)amino]ethyl]prop-2-enamide
CID 135129741
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
N-benzyl-N-pentylprop-2-enamide
CID 176825792
N-methyl-N-(4-phenylbutyl)prop-2-enamide
CID 60949708
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578

Frequently Asked Questions

What is the IUPAC name of N,N-bis(benzylsulfanylmethyl)prop-2-enamide?
The IUPAC name of N,N-bis(benzylsulfanylmethyl)prop-2-enamide (CID 57114251) is N,N-bis(benzylsulfanylmethyl)prop-2-enamide.
What is the SMILES notation for N,N-bis(benzylsulfanylmethyl)prop-2-enamide?
The canonical SMILES for N,N-bis(benzylsulfanylmethyl)prop-2-enamide is C=CC(=O)N(CSCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of N,N-bis(benzylsulfanylmethyl)prop-2-enamide?
The InChIKey is BWAFPKDANMZUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-2-19(21)20(15-22-13-17-9-5-3-6-10-17)16-23-14-18-11-7-4-8-12-18/h2-12H,1,13-16H2.
What are the key properties of N,N-bis(benzylsulfanylmethyl)prop-2-enamide?
N,N-bis(benzylsulfanylmethyl)prop-2-enamide has a molecular weight of 343.52 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(benzylsulfanylmethyl)prop-2-enamide is sourced from PubChem (CID 57114251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).