methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate

C18H16N4OS — CID 169363457

IUPACmethyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2oc(CCc3ccccc3)nc2c1)NC#N
InChIInChI=1S/C18H16N4OS/c1-24-18(20-12-19)21-14-8-9-16-15(11-14)22-17(23-16)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyQVSUPSNIHQAPCZ-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.03
Rot. Bonds4

About methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate

methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate (PubChem CID 169363457) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
PubChem CID169363457
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Namemethyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2oc(CCc3ccccc3)nc2c1)NC#N
InChIInChI=1S/C18H16N4OS/c1-24-18(20-12-19)21-14-8-9-16-15(11-14)22-17(23-16)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21)
InChIKeyQVSUPSNIHQAPCZ-UHFFFAOYSA-N
XLogP4.03
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
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'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]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'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
CID 169361343
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid
CID 44520555
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361979
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate (CID 169363457) is methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate is CS/C(=N\c1ccc2oc(CCc3ccccc3)nc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate?
The InChIKey is QVSUPSNIHQAPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-24-18(20-12-19)21-14-8-9-16-15(11-14)22-17(23-16)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate?
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate has a molecular weight of 336.42 g/mol, XLogP of 4.03, 4 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-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate is sourced from PubChem (CID 169363457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).