1-ethyl-3-(4-nitroanilino)thiourea

C9H12N4O2S — CID 5227968

IUPAC1-ethyl-3-(4-nitroanilino)thiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N4O2S/c1-2-10-9(16)12-11-7-3-5-8(6-4-7)13(14)15/h3-6,11H,2H2,1H3,(H2,10,12,16)
InChIKeyJOTSDLWQYDHMCY-UHFFFAOYSA-N
MW240.29 g/mol
LogP1.41
Rot. Bonds4

About 1-ethyl-3-(4-nitroanilino)thiourea

1-ethyl-3-(4-nitroanilino)thiourea (PubChem CID 5227968) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitroanilino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-nitroanilino)thiourea
PubChem CID5227968
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-ethyl-3-(4-nitroanilino)thiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N4O2S/c1-2-10-9(16)12-11-7-3-5-8(6-4-7)13(14)15/h3-6,11H,2H2,1H3,(H2,10,12,16)
InChIKeyJOTSDLWQYDHMCY-UHFFFAOYSA-N
XLogP1.41
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.41
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-ethyl-3-(4-nitroanilino)thiourea?
The IUPAC name of 1-ethyl-3-(4-nitroanilino)thiourea (CID 5227968) is 1-ethyl-3-(4-nitroanilino)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-nitroanilino)thiourea?
The canonical SMILES for 1-ethyl-3-(4-nitroanilino)thiourea is CCNC(=S)NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-(4-nitroanilino)thiourea?
The InChIKey is JOTSDLWQYDHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-2-10-9(16)12-11-7-3-5-8(6-4-7)13(14)15/h3-6,11H,2H2,1H3,(H2,10,12,16).
What are the key properties of 1-ethyl-3-(4-nitroanilino)thiourea?
1-ethyl-3-(4-nitroanilino)thiourea has a molecular weight of 240.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitroanilino)thiourea is sourced from PubChem (CID 5227968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).