[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea

C12H15N3OS — CID 85334914

IUPAC[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
SMILESC=C(C)COc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H15N3OS/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-15-12(13)17/h3-7H,1,8H2,2H3,(H3,13,15,17)
InChIKeyISGHQWWXOSIXDN-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.81
Rot. Bonds5

About [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea

[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea (PubChem CID 85334914) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
PubChem CID85334914
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
SMILESC=C(C)COc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H15N3OS/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-15-12(13)17/h3-7H,1,8H2,2H3,(H3,13,15,17)
InChIKeyISGHQWWXOSIXDN-UHFFFAOYSA-N
XLogP1.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 1018571
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 6877972
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556

Frequently Asked Questions

What is the IUPAC name of [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea (CID 85334914) is [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea is C=C(C)COc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea?
The InChIKey is ISGHQWWXOSIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-15-12(13)17/h3-7H,1,8H2,2H3,(H3,13,15,17).
What are the key properties of [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea?
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 85334914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).