1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

C11H12N4O2S — CID 5344194

IUPAC1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-2-6-12-11(18)14-13-8-9-4-3-5-10(7-9)15(16)17/h2-5,7-8H,1,6H2,(H2,12,14,18)/b13-8+
InChIKeyDLUXKEANXIDNTQ-MDWZMJQESA-N
MW264.31 g/mol
LogP1.58
Rot. Bonds5

About 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 5344194) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID5344194
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-2-6-12-11(18)14-13-8-9-4-3-5-10(7-9)15(16)17/h2-5,7-8H,1,6H2,(H2,12,14,18)/b13-8+
InChIKeyDLUXKEANXIDNTQ-MDWZMJQESA-N
XLogP1.58
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.58
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 5344194) is 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DLUXKEANXIDNTQ-MDWZMJQESA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-6-12-11(18)14-13-8-9-4-3-5-10(7-9)15(16)17/h2-5,7-8H,1,6H2,(H2,12,14,18)/b13-8+.
What are the key properties of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 264.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 5344194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).