1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea

C11H13N3O3S — CID 8684640

IUPAC1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H13N3O3S/c1-7(2)6-12-11(18)13-9-5-8(14(16)17)3-4-10(9)15/h3-5,15H,1,6H2,2H3,(H2,12,13,18)
InChIKeyIGSYEYSGGWDRKJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea

1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8684640) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID8684640
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H13N3O3S/c1-7(2)6-12-11(18)13-9-5-8(14(16)17)3-4-10(9)15/h3-5,15H,1,6H2,2H3,(H2,12,13,18)
InChIKeyIGSYEYSGGWDRKJ-UHFFFAOYSA-N
XLogP2.16
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea (CID 8684640) is 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is IGSYEYSGGWDRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(2)6-12-11(18)13-9-5-8(14(16)17)3-4-10(9)15/h3-5,15H,1,6H2,2H3,(H2,12,13,18).
What are the key properties of 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea?
1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 267.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8684640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).