1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C16H23N3O2S — CID 110341327

IUPAC1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OC(C)C)c(OCC)c1
InChIInChI=1S/C16H23N3O2S/c1-5-9-17-16(22)19-18-11-13-7-8-14(21-12(3)4)15(10-13)20-6-2/h5,7-8,10-12H,1,6,9H2,2-4H3,(H2,17,19,22)/b18-11+
InChIKeyJRBNOXWXLWIAQK-WOJGMQOQSA-N
MW321.45 g/mol
LogP2.86
Rot. Bonds8

About 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 110341327) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID110341327
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OC(C)C)c(OCC)c1
InChIInChI=1S/C16H23N3O2S/c1-5-9-17-16(22)19-18-11-13-7-8-14(21-12(3)4)15(10-13)20-6-2/h5,7-8,10-12H,1,6,9H2,2-4H3,(H2,17,19,22)/b18-11+
InChIKeyJRBNOXWXLWIAQK-WOJGMQOQSA-N
XLogP2.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.86
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

1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
1-[(E)-[3-ethoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 110339000
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]pentanamide
CID 110506843
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 126206183
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 110341327) is 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OC(C)C)c(OCC)c1.
What is the InChIKey of 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is JRBNOXWXLWIAQK-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-9-17-16(22)19-18-11-13-7-8-14(21-12(3)4)15(10-13)20-6-2/h5,7-8,10-12H,1,6,9H2,2-4H3,(H2,17,19,22)/b18-11+.
What are the key properties of 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 321.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 110341327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).