1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea

C10H13N3O2S — CID 4930179

IUPAC1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H13N3O2S/c1-3-11-10(16)12-9-5-4-8(13(14)15)6-7(9)2/h4-6H,3H2,1-2H3,(H2,11,12,16)
InChIKeyFPYYUTORTHWMKH-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.21
Rot. Bonds3

About 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea

1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea (PubChem CID 4930179) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
PubChem CID4930179
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H13N3O2S/c1-3-11-10(16)12-9-5-4-8(13(14)15)6-7(9)2/h4-6H,3H2,1-2H3,(H2,11,12,16)
InChIKeyFPYYUTORTHWMKH-UHFFFAOYSA-N
XLogP2.21
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-benzyl-2-methyl-4-nitroaniline
CID 2851650

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea?
The IUPAC name of 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea (CID 4930179) is 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea?
The canonical SMILES for 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea is CCNC(=S)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea?
The InChIKey is FPYYUTORTHWMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-11-10(16)12-9-5-4-8(13(14)15)6-7(9)2/h4-6H,3H2,1-2H3,(H2,11,12,16).
What are the key properties of 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea?
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea has a molecular weight of 239.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea is sourced from PubChem (CID 4930179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).