methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate

C14H18N4O3S2 — CID 169362530

IUPACmethyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCOCC2)ccc1S(C)(=O)=O)NC#N
InChIInChI=1S/C14H18N4O3S2/c1-22-14(16-10-15)17-12-9-11(18-5-7-21-8-6-18)3-4-13(12)23(2,19)20/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyPWNCBFLJCBZHMR-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.35
Rot. Bonds3

About methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate

methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate (PubChem CID 169362530) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
PubChem CID169362530
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Namemethyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCOCC2)ccc1S(C)(=O)=O)NC#N
InChIInChI=1S/C14H18N4O3S2/c1-22-14(16-10-15)17-12-9-11(18-5-7-21-8-6-18)3-4-13(12)23(2,19)20/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyPWNCBFLJCBZHMR-UHFFFAOYSA-N
XLogP1.35
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
CID 169360878
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
CID 91994965
methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
2-(2-methylsulfonyl-5-morpholin-4-ylphenyl)isoindole-1,3-dione
CID 168517930
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate (CID 169362530) is methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate is CS/C(=N\c1cc(N2CCOCC2)ccc1S(C)(=O)=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate?
The InChIKey is PWNCBFLJCBZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-22-14(16-10-15)17-12-9-11(18-5-7-21-8-6-18)3-4-13(12)23(2,19)20/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate has a molecular weight of 354.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169362530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).