1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

C12H14N4O4S — CID 3558617

IUPAC1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21)
InChIKeyZMLPWLFMMXORLX-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.29
Rot. Bonds6

About 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3558617) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID3558617
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21)
InChIKeyZMLPWLFMMXORLX-UHFFFAOYSA-N
XLogP1.29
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 3558617) is 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is ZMLPWLFMMXORLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21).
What are the key properties of 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 310.34 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3558617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).