1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea

C11H15N3O3S — CID 8624584

IUPAC1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-17-8-2-7-12-11(18)13-9-3-5-10(6-4-9)14(15)16/h3-6H,2,7-8H2,1H3,(H2,12,13,18)
InChIKeyIEYWVKFQWNPHJT-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.92
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea

1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea (PubChem CID 8624584) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
PubChem CID8624584
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-17-8-2-7-12-11(18)13-9-3-5-10(6-4-9)14(15)16/h3-6H,2,7-8H2,1H3,(H2,12,13,18)
InChIKeyIEYWVKFQWNPHJT-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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Related Compounds

1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea (CID 8624584) is 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea is COCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is IEYWVKFQWNPHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-17-8-2-7-12-11(18)13-9-3-5-10(6-4-9)14(15)16/h3-6H,2,7-8H2,1H3,(H2,12,13,18).
What are the key properties of 1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea?
1-(3-methoxypropyl)-3-(4-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-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8624584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).