1-butyl-3-(pyridine-3-carbonylamino)thiourea

C11H16N4OS — CID 4576656

IUPAC1-butyl-3-(pyridine-3-carbonylamino)thiourea
SMILESCCCCNC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C11H16N4OS/c1-2-3-7-13-11(17)15-14-10(16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyWMKPSAXELZHEHL-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.99
Rot. Bonds4

About 1-butyl-3-(pyridine-3-carbonylamino)thiourea

1-butyl-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 4576656) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-butyl-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(pyridine-3-carbonylamino)thiourea
PubChem CID4576656
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-butyl-3-(pyridine-3-carbonylamino)thiourea
SMILESCCCCNC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C11H16N4OS/c1-2-3-7-13-11(17)15-14-10(16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyWMKPSAXELZHEHL-UHFFFAOYSA-N
XLogP0.99
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-butyl-3-(pyridine-3-carbonylamino)thiourea (CID 4576656) is 1-butyl-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-butyl-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-butyl-3-(pyridine-3-carbonylamino)thiourea is CCCCNC(=S)NNC(=O)c1cccnc1.
What is the InChIKey of 1-butyl-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is WMKPSAXELZHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-2-3-7-13-11(17)15-14-10(16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-butyl-3-(pyridine-3-carbonylamino)thiourea?
1-butyl-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 252.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 4576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).