[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea

C10H10N4OS — CID 57364675

IUPAC[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESN#CCOc1ccccc1C=NNC(N)=S
InChIInChI=1S/C10H10N4OS/c11-5-6-15-9-4-2-1-3-8(9)7-13-14-10(12)16/h1-4,7H,6H2,(H3,12,14,16)
InChIKeyPPFTWJRLQMBRGK-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.76
Rot. Bonds4

About [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea

[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea (PubChem CID 57364675) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
PubChem CID57364675
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESN#CCOc1ccccc1C=NNC(N)=S
InChIInChI=1S/C10H10N4OS/c11-5-6-15-9-4-2-1-3-8(9)7-13-14-10(12)16/h1-4,7H,6H2,(H3,12,14,16)
InChIKeyPPFTWJRLQMBRGK-UHFFFAOYSA-N
XLogP0.76
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.76
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

1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
N-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169392
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468
2-[2-[(E)-(acridin-9-ylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 44715040
[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea
CID 168532706
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550

Frequently Asked Questions

What is the IUPAC name of [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea (CID 57364675) is [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea is N#CCOc1ccccc1C=NNC(N)=S.
What is the InChIKey of [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is PPFTWJRLQMBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c11-5-6-15-9-4-2-1-3-8(9)7-13-14-10(12)16/h1-4,7H,6H2,(H3,12,14,16).
What are the key properties of [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea?
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 234.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyanomethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 57364675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).