[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea

C12H13N3O2S — CID 168536139

IUPAC[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1cc(C=NNC(N)=S)ccc1OC
InChIInChI=1S/C12H13N3O2S/c1-3-6-17-11-7-9(4-5-10(11)16-2)8-14-15-12(13)18/h1,4-5,7-8H,6H2,2H3,(H3,13,15,18)
InChIKeyMVKPLHPLKGLQIV-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.87
Rot. Bonds5

About [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea

[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea (PubChem CID 168536139) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
PubChem CID168536139
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1cc(C=NNC(N)=S)ccc1OC
InChIInChI=1S/C12H13N3O2S/c1-3-6-17-11-7-9(4-5-10(11)16-2)8-14-15-12(13)18/h1,4-5,7-8H,6H2,2H3,(H3,13,15,18)
InChIKeyMVKPLHPLKGLQIV-UHFFFAOYSA-N
XLogP0.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168535276
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690

Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea (CID 168536139) is [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea is C#CCOc1cc(C=NNC(N)=S)ccc1OC.
What is the InChIKey of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The InChIKey is MVKPLHPLKGLQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-6-17-11-7-9(4-5-10(11)16-2)8-14-15-12(13)18/h1,4-5,7-8H,6H2,2H3,(H3,13,15,18).
What are the key properties of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea?
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea has a molecular weight of 263.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).