1-butyl-3-(2,4-dinitroanilino)thiourea

C11H15N5O4S — CID 8657113

IUPAC1-butyl-3-(2,4-dinitroanilino)thiourea
SMILESCCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4S/c1-2-3-6-12-11(21)14-13-9-5-4-8(15(17)18)7-10(9)16(19)20/h4-5,7,13H,2-3,6H2,1H3,(H2,12,14,21)
InChIKeyJSUNGQIFJIJVOF-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.09
Rot. Bonds7

About 1-butyl-3-(2,4-dinitroanilino)thiourea

1-butyl-3-(2,4-dinitroanilino)thiourea (PubChem CID 8657113) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-butyl-3-(2,4-dinitroanilino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2,4-dinitroanilino)thiourea
PubChem CID8657113
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name1-butyl-3-(2,4-dinitroanilino)thiourea
SMILESCCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4S/c1-2-3-6-12-11(21)14-13-9-5-4-8(15(17)18)7-10(9)16(19)20/h4-5,7,13H,2-3,6H2,1H3,(H2,12,14,21)
InChIKeyJSUNGQIFJIJVOF-UHFFFAOYSA-N
XLogP2.09
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-(2,4-dinitroanilino)thiourea?
The IUPAC name of 1-butyl-3-(2,4-dinitroanilino)thiourea (CID 8657113) is 1-butyl-3-(2,4-dinitroanilino)thiourea.
What is the SMILES notation for 1-butyl-3-(2,4-dinitroanilino)thiourea?
The canonical SMILES for 1-butyl-3-(2,4-dinitroanilino)thiourea is CCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-(2,4-dinitroanilino)thiourea?
The InChIKey is JSUNGQIFJIJVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-2-3-6-12-11(21)14-13-9-5-4-8(15(17)18)7-10(9)16(19)20/h4-5,7,13H,2-3,6H2,1H3,(H2,12,14,21).
What are the key properties of 1-butyl-3-(2,4-dinitroanilino)thiourea?
1-butyl-3-(2,4-dinitroanilino)thiourea has a molecular weight of 313.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-dinitroanilino)thiourea is sourced from PubChem (CID 8657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).