methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate

C21H19N5O2S — CID 11486552

IUPACmethyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate
SMILESCS/C(=N\c1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1)NC#N
InChIInChI=1S/C21H19N5O2S/c1-29-20(23-15-22)24-18-12-19(27)26(14-17-10-6-3-7-11-17)21(28)25(18)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,24)
InChIKeyZHPWCSNBJMLROP-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.53
Rot. Bonds5

About methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate

methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate (PubChem CID 11486552) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate
PubChem CID11486552
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Namemethyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate
SMILESCS/C(=N\c1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1)NC#N
InChIInChI=1S/C21H19N5O2S/c1-29-20(23-15-22)24-18-12-19(27)26(14-17-10-6-3-7-11-17)21(28)25(18)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,24)
InChIKeyZHPWCSNBJMLROP-UHFFFAOYSA-N
XLogP2.53
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.53
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

N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide
CID 118658476
6-acetyl-1,3-dibenzylpyrimidine-2,4-dione
CID 131848742
methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169363712
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
1,3-dibenzyl-6-(2-methylphenyl)pyrimidine-2,4-dione
CID 53375533
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
CID 169360690
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate (CID 11486552) is methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate is CS/C(=N\c1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate?
The InChIKey is ZHPWCSNBJMLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-29-20(23-15-22)24-18-12-19(27)26(14-17-10-6-3-7-11-17)21(28)25(18)13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,24).
What are the key properties of methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate?
methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate has a molecular weight of 405.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate is sourced from PubChem (CID 11486552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).