methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate

C18H18N4OS — CID 169363023

IUPACmethyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)N(C)Cc1ccccc1)NC#N
InChIInChI=1S/C18H18N4OS/c1-22(12-14-8-4-3-5-9-14)17(23)15-10-6-7-11-16(15)21-18(24-2)20-13-19/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyIRAJBNNZBNVOPJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.38
Rot. Bonds4

About methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363023) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
PubChem CID169363023
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Namemethyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)N(C)Cc1ccccc1)NC#N
InChIInChI=1S/C18H18N4OS/c1-22(12-14-8-4-3-5-9-14)17(23)15-10-6-7-11-16(15)21-18(24-2)20-13-19/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyIRAJBNNZBNVOPJ-UHFFFAOYSA-N
XLogP3.38
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
CID 169367941
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N-cyano-N'-(1,3-dibenzyl-2,6-dioxopyrimidin-4-yl)carbamimidothioate
CID 11486552

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate (CID 169363023) is methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccccc1C(=O)N(C)Cc1ccccc1)NC#N.
What is the InChIKey of methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is IRAJBNNZBNVOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22(12-14-8-4-3-5-9-14)17(23)15-10-6-7-11-16(15)21-18(24-2)20-13-19/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 338.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).