[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea

C15H21N3O2S — CID 168535236

IUPAC[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cc(C=NNC(N)=S)cc(OC)c1OC(C)C
InChIInChI=1S/C15H21N3O2S/c1-5-6-12-7-11(9-17-18-15(16)21)8-13(19-4)14(12)20-10(2)3/h5,7-10H,1,6H2,2-4H3,(H3,16,18,21)
InChIKeyYADQCQVLUUCWHZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.38
Rot. Bonds7

About [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea

[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea (PubChem CID 168535236) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
PubChem CID168535236
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cc(C=NNC(N)=S)cc(OC)c1OC(C)C
InChIInChI=1S/C15H21N3O2S/c1-5-6-12-7-11(9-17-18-15(16)21)8-13(19-4)14(12)20-10(2)3/h5,7-10H,1,6H2,2-4H3,(H3,16,18,21)
InChIKeyYADQCQVLUUCWHZ-UHFFFAOYSA-N
XLogP2.38
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[(Z)-(3,4-dimethoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 126021403
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
(2S)-2-amino-2-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)ethanol
CID 66515970
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide
CID 126407890
1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
CID 4043593
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032

Frequently Asked Questions

What is the IUPAC name of [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea (CID 168535236) is [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea is C=CCc1cc(C=NNC(N)=S)cc(OC)c1OC(C)C.
What is the InChIKey of [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea?
The InChIKey is YADQCQVLUUCWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-5-6-12-7-11(9-17-18-15(16)21)8-13(19-4)14(12)20-10(2)3/h5,7-10H,1,6H2,2-4H3,(H3,16,18,21).
What are the key properties of [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea?
[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).