1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C12H15N3O2S — CID 6163817

IUPAC1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(OC)c(O)c1
InChIInChI=1S/C12H15N3O2S/c1-3-6-13-12(18)15-14-8-9-4-5-11(17-2)10(16)7-9/h3-5,7-8,16H,1,6H2,2H3,(H2,13,15,18)/b14-8-
InChIKeySPJXXGQCENFTKF-ZSOIEALJSA-N
MW265.34 g/mol
LogP1.38
Rot. Bonds5

About 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6163817) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6163817
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccc(OC)c(O)c1
InChIInChI=1S/C12H15N3O2S/c1-3-6-13-12(18)15-14-8-9-4-5-11(17-2)10(16)7-9/h3-5,7-8,16H,1,6H2,2H3,(H2,13,15,18)/b14-8-
InChIKeySPJXXGQCENFTKF-ZSOIEALJSA-N
XLogP1.38
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
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-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
1-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6297931
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
1-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4264464
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 6163817) is 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1ccc(OC)c(O)c1.
What is the InChIKey of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is SPJXXGQCENFTKF-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-6-13-12(18)15-14-8-9-4-5-11(17-2)10(16)7-9/h3-5,7-8,16H,1,6H2,2H3,(H2,13,15,18)/b14-8-.
What are the key properties of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 265.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6163817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).