1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea

C10H13N3O3S — CID 3293813

IUPAC1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3S/c1-11-10(17)12-6-9(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,14H,6H2,1H3,(H2,11,12,17)
InChIKeyKNVIEYXAQBVYOQ-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.72
Rot. Bonds4

About 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea

1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea (PubChem CID 3293813) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea
PubChem CID3293813
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3S/c1-11-10(17)12-6-9(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,14H,6H2,1H3,(H2,11,12,17)
InChIKeyKNVIEYXAQBVYOQ-UHFFFAOYSA-N
XLogP0.72
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-2-(4-nitrophenyl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea (CID 3293813) is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea is CNC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea?
The InChIKey is KNVIEYXAQBVYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-11-10(17)12-6-9(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,14H,6H2,1H3,(H2,11,12,17).
What are the key properties of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea?
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea has a molecular weight of 255.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 3293813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).