1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea

C11H15N3O3S — CID 4009593

IUPAC1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3S/c1-17-8-4-7-12-11(18)13-9-5-2-3-6-10(9)14(15)16/h2-3,5-6H,4,7-8H2,1H3,(H2,12,13,18)
InChIKeyISSKTYHUAVJQLK-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.92
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea

1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea (PubChem CID 4009593) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea
PubChem CID4009593
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3S/c1-17-8-4-7-12-11(18)13-9-5-2-3-6-10(9)14(15)16/h2-3,5-6H,4,7-8H2,1H3,(H2,12,13,18)
InChIKeyISSKTYHUAVJQLK-UHFFFAOYSA-N
XLogP1.92
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea (CID 4009593) is 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea is COCCCNC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea?
The InChIKey is ISSKTYHUAVJQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-17-8-4-7-12-11(18)13-9-5-2-3-6-10(9)14(15)16/h2-3,5-6H,4,7-8H2,1H3,(H2,12,13,18).
What are the key properties of 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea?
1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea has a molecular weight of 269.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 4009593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).