ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate

C20H22N4O2S — CID 169362309

IUPACethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C20H22N4O2S/c1-4-26-19(25)16-10-11-17(18(12-16)24-20(27-3)22-13-21)23-14(2)15-8-6-5-7-9-15/h5-12,14,23H,4H2,1-3H3,(H,22,24)
InChIKeyKKFKEFBTVJIZCB-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.46
Rot. Bonds6

About ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate

ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate (PubChem CID 169362309) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
PubChem CID169362309
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Nameethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C20H22N4O2S/c1-4-26-19(25)16-10-11-17(18(12-16)24-20(27-3)22-13-21)23-14(2)15-8-6-5-7-9-15/h5-12,14,23H,4H2,1-3H3,(H,22,24)
InChIKeyKKFKEFBTVJIZCB-UHFFFAOYSA-N
XLogP4.46
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate 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

ethyl 3-azido-4-(1-phenylethylamino)benzoate
CID 169325453
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
methyl 3-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]benzoate
CID 169361568
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 169363309
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate?
The IUPAC name of ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate (CID 169362309) is ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate.
What is the SMILES notation for ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate?
The canonical SMILES for ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate is CCOC(=O)c1ccc(NC(C)c2ccccc2)c(/N=C(/NC#N)SC)c1.
What is the InChIKey of ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate?
The InChIKey is KKFKEFBTVJIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-26-19(25)16-10-11-17(18(12-16)24-20(27-3)22-13-21)23-14(2)15-8-6-5-7-9-15/h5-12,14,23H,4H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate?
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate has a molecular weight of 382.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate is sourced from PubChem (CID 169362309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).