methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate

C14H19N5OS — CID 169362064

IUPACmethyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)CN(C)C)c1C)NC#N
InChIInChI=1S/C14H19N5OS/c1-10-11(17-13(20)8-19(2)3)6-5-7-12(10)18-14(21-4)16-9-15/h5-7H,8H2,1-4H3,(H,16,18)(H,17,20)
InChIKeyMOSAUTZWLUQVTB-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.92
Rot. Bonds4

About methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate

methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate (PubChem CID 169362064) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
PubChem CID169362064
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Namemethyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)CN(C)C)c1C)NC#N
InChIInChI=1S/C14H19N5OS/c1-10-11(17-13(20)8-19(2)3)6-5-7-12(10)18-14(21-4)16-9-15/h5-7H,8H2,1-4H3,(H,16,18)(H,17,20)
InChIKeyMOSAUTZWLUQVTB-UHFFFAOYSA-N
XLogP1.92
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
CID 169353501
2-cyano-N-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]acetamide
CID 168521728
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
N-[2-[[2-(dimethylamino)acetyl]amino]phenyl]-2-phenylacetamide
CID 131931780
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
methyl N-cyano-N'-(7-methyl-9-oxo-10H-acridin-4-yl)carbamimidothioate
CID 169364248
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate (CID 169362064) is methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate is CS/C(=N\c1cccc(NC(=O)CN(C)C)c1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate?
The InChIKey is MOSAUTZWLUQVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10-11(17-13(20)8-19(2)3)6-5-7-12(10)18-14(21-4)16-9-15/h5-7H,8H2,1-4H3,(H,16,18)(H,17,20).
What are the key properties of methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate?
methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate has a molecular weight of 305.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate is sourced from PubChem (CID 169362064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).