(2,4-dinitroanilino)thiourea

C7H7N5O4S — CID 132963250

IUPAC(2,4-dinitroanilino)thiourea
SMILESNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O4S/c8-7(17)10-9-5-2-1-4(11(13)14)3-6(5)12(15)16/h1-3,9H,(H3,8,10,17)
InChIKeyGCFFAVJRJXZJPL-UHFFFAOYSA-N
MW257.23 g/mol
LogP0.66
Rot. Bonds4

About (2,4-dinitroanilino)thiourea

(2,4-dinitroanilino)thiourea (PubChem CID 132963250) has the molecular formula C7H7N5O4S and a molecular weight of 257.23 g/mol. Its IUPAC name is (2,4-dinitroanilino)thiourea.

Molecular Properties

Compound Name(2,4-dinitroanilino)thiourea
PubChem CID132963250
Molecular FormulaC7H7N5O4S
Molecular Weight257.23 g/mol
Exact Mass257.02
IUPAC Name(2,4-dinitroanilino)thiourea
SMILESNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O4S/c8-7(17)10-9-5-2-1-4(11(13)14)3-6(5)12(15)16/h1-3,9H,(H3,8,10,17)
InChIKeyGCFFAVJRJXZJPL-UHFFFAOYSA-N
XLogP0.66
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 50.66
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 (2,4-dinitroanilino)thiourea?
The IUPAC name of (2,4-dinitroanilino)thiourea (CID 132963250) is (2,4-dinitroanilino)thiourea.
What is the SMILES notation for (2,4-dinitroanilino)thiourea?
The canonical SMILES for (2,4-dinitroanilino)thiourea is NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitroanilino)thiourea?
The InChIKey is GCFFAVJRJXZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O4S/c8-7(17)10-9-5-2-1-4(11(13)14)3-6(5)12(15)16/h1-3,9H,(H3,8,10,17).
What are the key properties of (2,4-dinitroanilino)thiourea?
(2,4-dinitroanilino)thiourea has a molecular weight of 257.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitroanilino)thiourea is sourced from PubChem (CID 132963250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).