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

C14H15N3OS — CID 168535276

IUPAC[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1ccc(C=NNC(N)=S)cc1CC=C
InChIInChI=1S/C14H15N3OS/c1-3-5-12-9-11(10-16-17-14(15)19)6-7-13(12)18-8-4-2/h2-3,6-7,9-10H,1,5,8H2,(H3,15,17,19)
InChIKeyCABITEHJOJICBX-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.59
Rot. Bonds6

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

[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea (PubChem CID 168535276) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
PubChem CID168535276
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
SMILESC#CCOc1ccc(C=NNC(N)=S)cc1CC=C
InChIInChI=1S/C14H15N3OS/c1-3-5-12-9-11(10-16-17-14(15)19)6-7-13(12)18-8-4-2/h2-3,6-7,9-10H,1,5,8H2,(H3,15,17,19)
InChIKeyCABITEHJOJICBX-UHFFFAOYSA-N
XLogP1.59
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea with MolForge

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Related Compounds

[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
N-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]aniline
CID 169382838
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
4-methyl-1-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]imidazol-2-amine
CID 168629924
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159
[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
CID 168535236
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690

Frequently Asked Questions

What is the IUPAC name of [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea (CID 168535276) is [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea is C#CCOc1ccc(C=NNC(N)=S)cc1CC=C.
What is the InChIKey of [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
The InChIKey is CABITEHJOJICBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-3-5-12-9-11(10-16-17-14(15)19)6-7-13(12)18-8-4-2/h2-3,6-7,9-10H,1,5,8H2,(H3,15,17,19).
What are the key properties of [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea?
[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea has a molecular weight of 273.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).