[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea

C12H14N4OS — CID 168535642

IUPAC[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
SMILESN#CCCCOc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C12H14N4OS/c13-6-1-2-7-17-11-5-3-4-10(8-11)9-15-16-12(14)18/h3-5,8-9H,1-2,7H2,(H3,14,16,18)
InChIKeyRKYIICQICLNIKY-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.54
Rot. Bonds6

About [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea

[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535642) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
PubChem CID168535642
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
SMILESN#CCCCOc1cccc(C=NNC(N)=S)c1
InChIInChI=1S/C12H14N4OS/c13-6-1-2-7-17-11-5-3-4-10(8-11)9-15-16-12(14)18/h3-5,8-9H,1-2,7H2,(H3,14,16,18)
InChIKeyRKYIICQICLNIKY-UHFFFAOYSA-N
XLogP1.54
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
CID 168533217
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
[[3-(cyanomethyl)phenyl]methylideneamino]thiourea
CID 168536537
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 168535569
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307

Frequently Asked Questions

What is the IUPAC name of [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea (CID 168535642) is [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea is N#CCCCOc1cccc(C=NNC(N)=S)c1.
What is the InChIKey of [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea?
The InChIKey is RKYIICQICLNIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-6-1-2-7-17-11-5-3-4-10(8-11)9-15-16-12(14)18/h3-5,8-9H,1-2,7H2,(H3,14,16,18).
What are the key properties of [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea?
[[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea has a molecular weight of 262.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3-cyanopropoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).