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'}

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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).