1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea

C16H14N4OS — CID 19579301

IUPAC1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESN#CCOc1ccccc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N4OS/c17-10-11-21-15-9-5-4-6-13(15)12-18-20-16(22)19-14-7-2-1-3-8-14/h1-9,12H,11H2,(H2,19,20,22)/b18-12+
InChIKeyLCVUKPMYEDTYOF-LDADJPATSA-N
MW310.38 g/mol
LogP2.91
Rot. Bonds5

About 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 19579301) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
PubChem CID19579301
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESN#CCOc1ccccc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N4OS/c17-10-11-21-15-9-5-4-6-13(15)12-18-20-16(22)19-14-7-2-1-3-8-14/h1-9,12H,11H2,(H2,19,20,22)/b18-12+
InChIKeyLCVUKPMYEDTYOF-LDADJPATSA-N
XLogP2.91
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
1-[(E)-(2,4-diethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508571
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717921
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
2-[2-[(E)-(acridin-9-ylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 44715040
N-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169392
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea (CID 19579301) is 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea is N#CCOc1ccccc1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is LCVUKPMYEDTYOF-LDADJPATSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-10-11-21-15-9-5-4-6-13(15)12-18-20-16(22)19-14-7-2-1-3-8-14/h1-9,12H,11H2,(H2,19,20,22)/b18-12+.
What are the key properties of 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 310.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 19579301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).