1-butyl-3-(2-nitroanilino)thiourea

C11H16N4O2S — CID 7942623

IUPAC1-butyl-3-(2-nitroanilino)thiourea
SMILESCCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S/c1-2-3-8-12-11(18)14-13-9-6-4-5-7-10(9)15(16)17/h4-7,13H,2-3,8H2,1H3,(H2,12,14,18)
InChIKeyYAUCFCWGKUBWAE-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.19
Rot. Bonds6

About 1-butyl-3-(2-nitroanilino)thiourea

1-butyl-3-(2-nitroanilino)thiourea (PubChem CID 7942623) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-butyl-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-nitroanilino)thiourea
PubChem CID7942623
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name1-butyl-3-(2-nitroanilino)thiourea
SMILESCCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S/c1-2-3-8-12-11(18)14-13-9-6-4-5-7-10(9)15(16)17/h4-7,13H,2-3,8H2,1H3,(H2,12,14,18)
InChIKeyYAUCFCWGKUBWAE-UHFFFAOYSA-N
XLogP2.19
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-nitroanilino)thiourea?
The IUPAC name of 1-butyl-3-(2-nitroanilino)thiourea (CID 7942623) is 1-butyl-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-butyl-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-butyl-3-(2-nitroanilino)thiourea is CCCCNC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-(2-nitroanilino)thiourea?
The InChIKey is YAUCFCWGKUBWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-3-8-12-11(18)14-13-9-6-4-5-7-10(9)15(16)17/h4-7,13H,2-3,8H2,1H3,(H2,12,14,18).
What are the key properties of 1-butyl-3-(2-nitroanilino)thiourea?
1-butyl-3-(2-nitroanilino)thiourea has a molecular weight of 268.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 7942623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).