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

C14H18N4OS — CID 169360878

IUPACmethyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCOCC2)cc1C)NC#N
InChIInChI=1S/C14H18N4OS/c1-11-9-12(18-5-7-19-8-6-18)3-4-13(11)17-14(20-2)16-10-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyVPSUEJGRMUVHOB-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.25
Rot. Bonds2

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

methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate (PubChem CID 169360878) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
PubChem CID169360878
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Namemethyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCOCC2)cc1C)NC#N
InChIInChI=1S/C14H18N4OS/c1-11-9-12(18-5-7-19-8-6-18)3-4-13(11)17-14(20-2)16-10-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyVPSUEJGRMUVHOB-UHFFFAOYSA-N
XLogP2.25
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
CID 169362530
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
CID 91994965
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
4-(4-ethynyl-3-methylphenyl)morpholine
CID 169489219

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate (CID 169360878) is methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate is CS/C(=N\c1ccc(N2CCOCC2)cc1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate?
The InChIKey is VPSUEJGRMUVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-11-9-12(18-5-7-19-8-6-18)3-4-13(11)17-14(20-2)16-10-15/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169360878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).