2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide

C12H15N3O3S2 — CID 15118387

IUPAC2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
SMILESCOc1cccc(CS(=O)(=O)N(CC#N)CC(N)=S)c1
InChIInChI=1S/C12H15N3O3S2/c1-18-11-4-2-3-10(7-11)9-20(16,17)15(6-5-13)8-12(14)19/h2-4,7H,6,8-9H2,1H3,(H2,14,19)
InChIKeyRMBPRPJLLDICJI-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.64
Rot. Bonds7

About 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide

2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide (PubChem CID 15118387) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
PubChem CID15118387
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
SMILESCOc1cccc(CS(=O)(=O)N(CC#N)CC(N)=S)c1
InChIInChI=1S/C12H15N3O3S2/c1-18-11-4-2-3-10(7-11)9-20(16,17)15(6-5-13)8-12(14)19/h2-4,7H,6,8-9H2,1H3,(H2,14,19)
InChIKeyRMBPRPJLLDICJI-UHFFFAOYSA-N
XLogP0.64
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837751
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
bis(2-[(3-methoxyphenyl)methyl]guanidine);sulfuric acid
CID 43810780
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118213
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 57155893
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide (CID 15118387) is 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide is COc1cccc(CS(=O)(=O)N(CC#N)CC(N)=S)c1.
What is the InChIKey of 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide?
The InChIKey is RMBPRPJLLDICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-18-11-4-2-3-10(7-11)9-20(16,17)15(6-5-13)8-12(14)19/h2-4,7H,6,8-9H2,1H3,(H2,14,19).
What are the key properties of 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide?
2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide has a molecular weight of 313.40 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).