1,1-diethyl-3-(4-nitrophenyl)thiourea

C11H15N3O2S — CID 2908593

IUPAC1,1-diethyl-3-(4-nitrophenyl)thiourea
SMILESCCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O2S/c1-3-13(4-2)11(17)12-9-5-7-10(8-6-9)14(15)16/h5-8H,3-4H2,1-2H3,(H,12,17)
InChIKeyUKLGOWBTDRKDLX-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.63
Rot. Bonds4

About 1,1-diethyl-3-(4-nitrophenyl)thiourea

1,1-diethyl-3-(4-nitrophenyl)thiourea (PubChem CID 2908593) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1,1-diethyl-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-(4-nitrophenyl)thiourea
PubChem CID2908593
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1,1-diethyl-3-(4-nitrophenyl)thiourea
SMILESCCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O2S/c1-3-13(4-2)11(17)12-9-5-7-10(8-6-9)14(15)16/h5-8H,3-4H2,1-2H3,(H,12,17)
InChIKeyUKLGOWBTDRKDLX-UHFFFAOYSA-N
XLogP2.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-Methyl-4-nitroaniline
CID 7483
N-Ethyl-4-nitroaniline
CID 19318
Thiourea, N-ethyl-N-phenyl-
CID 825369
Amocarzine
CID 5464102
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
N,N-Diethyl-4-nitrobenzenamine
CID 75185
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
N-cyclopentyl-4-nitroaniline
CID 4426323
Benzenamine, N-(1-methylethyl)-4-nitro-
CID 32833
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1,1-diethyl-3-(4-nitrophenyl)thiourea (CID 2908593) is 1,1-diethyl-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1,1-diethyl-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1,1-diethyl-3-(4-nitrophenyl)thiourea is CCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-diethyl-3-(4-nitrophenyl)thiourea?
The InChIKey is UKLGOWBTDRKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-13(4-2)11(17)12-9-5-7-10(8-6-9)14(15)16/h5-8H,3-4H2,1-2H3,(H,12,17).
What are the key properties of 1,1-diethyl-3-(4-nitrophenyl)thiourea?
1,1-diethyl-3-(4-nitrophenyl)thiourea has a molecular weight of 253.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2908593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).