1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea

C11H13N3O2S — CID 2956489

IUPAC1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-3-6-12-11(17)13-9-5-4-8(2)7-10(9)14(15)16/h3-5,7H,1,6H2,2H3,(H2,12,13,17)
InChIKeyBRXKFUJEGHSWGK-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.38
Rot. Bonds4

About 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea

1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea (PubChem CID 2956489) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea
PubChem CID2956489
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-3-6-12-11(17)13-9-5-4-8(2)7-10(9)14(15)16/h3-5,7H,1,6H2,2H3,(H2,12,13,17)
InChIKeyBRXKFUJEGHSWGK-UHFFFAOYSA-N
XLogP2.38
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea (CID 2956489) is 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea?
The InChIKey is BRXKFUJEGHSWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-3-6-12-11(17)13-9-5-4-8(2)7-10(9)14(15)16/h3-5,7H,1,6H2,2H3,(H2,12,13,17).
What are the key properties of 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea?
1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea has a molecular weight of 251.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 2956489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).