1-(2,4-dinitroanilino)-3-ethylthiourea

C9H11N5O4S — CID 8657116

IUPAC1-(2,4-dinitroanilino)-3-ethylthiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4S/c1-2-10-9(19)12-11-7-4-3-6(13(15)16)5-8(7)14(17)18/h3-5,11H,2H2,1H3,(H2,10,12,19)
InChIKeySJUFLMVZLRHMKS-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.31
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-ethylthiourea

1-(2,4-dinitroanilino)-3-ethylthiourea (PubChem CID 8657116) has the molecular formula C9H11N5O4S and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-ethylthiourea
PubChem CID8657116
Molecular FormulaC9H11N5O4S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name1-(2,4-dinitroanilino)-3-ethylthiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4S/c1-2-10-9(19)12-11-7-4-3-6(13(15)16)5-8(7)14(17)18/h3-5,11H,2H2,1H3,(H2,10,12,19)
InChIKeySJUFLMVZLRHMKS-UHFFFAOYSA-N
XLogP1.31
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,4-dinitroanilino)-3-ethylthiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-ethylthiourea (CID 8657116) is 1-(2,4-dinitroanilino)-3-ethylthiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-ethylthiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-ethylthiourea is CCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-ethylthiourea?
The InChIKey is SJUFLMVZLRHMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4S/c1-2-10-9(19)12-11-7-4-3-6(13(15)16)5-8(7)14(17)18/h3-5,11H,2H2,1H3,(H2,10,12,19).
What are the key properties of 1-(2,4-dinitroanilino)-3-ethylthiourea?
1-(2,4-dinitroanilino)-3-ethylthiourea has a molecular weight of 285.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-ethylthiourea is sourced from PubChem (CID 8657116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).