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

C11H12N4O3S — CID 135667289

IUPAC1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N4O3S/c1-2-5-12-11(19)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14,19)/b13-7+
InChIKeyPQEAJLMKTICWQP-NTUHNPAUSA-N
MW280.31 g/mol
LogP1.28
Rot. Bonds5

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

1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135667289) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135667289
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H12N4O3S/c1-2-5-12-11(19)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14,19)/b13-7+
InChIKeyPQEAJLMKTICWQP-NTUHNPAUSA-N
XLogP1.28
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate
CID 135499230
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
CID 137061565
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135444892
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 135667289) is 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is PQEAJLMKTICWQP-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-2-5-12-11(19)14-13-7-8-6-9(15(17)18)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,12,14,19)/b13-7+.
What are the key properties of 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 280.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135667289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).