N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide

C13H17NO3S — CID 115167975

IUPACN-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
SMILESCc1cc2c(cc1CN(C)C(=O)CCS)OCO2
InChIInChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)7-14(2)13(15)3-4-18/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyCNXBYWGKTZNWPV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds4

About N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide

N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide (PubChem CID 115167975) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
PubChem CID115167975
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
SMILESCc1cc2c(cc1CN(C)C(=O)CCS)OCO2
InChIInChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)7-14(2)13(15)3-4-18/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyCNXBYWGKTZNWPV-UHFFFAOYSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115167953
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167533
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
3-amino-N,2-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115153767
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163709
N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
CID 115262135
4-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]butanamide
CID 115163051
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide (CID 115167975) is N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide is Cc1cc2c(cc1CN(C)C(=O)CCS)OCO2.
What is the InChIKey of N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide?
The InChIKey is CNXBYWGKTZNWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)7-14(2)13(15)3-4-18/h5-6,18H,3-4,7-8H2,1-2H3.
What are the key properties of N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide?
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide has a molecular weight of 267.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).