1-butyl-3-pyridin-2-ylthiourea

C10H15N3S — CID 3038252

IUPAC1-butyl-3-pyridin-2-ylthiourea
SMILESCCCCNC(=S)Nc1ccccn1
InChIInChI=1S/C10H15N3S/c1-2-3-7-12-10(14)13-9-6-4-5-8-11-9/h4-6,8H,2-3,7H2,1H3,(H2,11,12,13,14)
InChIKeyLXYIUAPDEIGKQI-UHFFFAOYSA-N
MW209.32 g/mol
LogP2.17
Rot. Bonds4

About 1-butyl-3-pyridin-2-ylthiourea

1-butyl-3-pyridin-2-ylthiourea (PubChem CID 3038252) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 1-butyl-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-butyl-3-pyridin-2-ylthiourea
PubChem CID3038252
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name1-butyl-3-pyridin-2-ylthiourea
SMILESCCCCNC(=S)Nc1ccccn1
InChIInChI=1S/C10H15N3S/c1-2-3-7-12-10(14)13-9-6-4-5-8-11-9/h4-6,8H,2-3,7H2,1H3,(H2,11,12,13,14)
InChIKeyLXYIUAPDEIGKQI-UHFFFAOYSA-N
XLogP2.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pyridin-2-ylthiourea?
The IUPAC name of 1-butyl-3-pyridin-2-ylthiourea (CID 3038252) is 1-butyl-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-butyl-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-butyl-3-pyridin-2-ylthiourea is CCCCNC(=S)Nc1ccccn1.
What is the InChIKey of 1-butyl-3-pyridin-2-ylthiourea?
The InChIKey is LXYIUAPDEIGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-2-3-7-12-10(14)13-9-6-4-5-8-11-9/h4-6,8H,2-3,7H2,1H3,(H2,11,12,13,14).
What are the key properties of 1-butyl-3-pyridin-2-ylthiourea?
1-butyl-3-pyridin-2-ylthiourea has a molecular weight of 209.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-pyridin-2-ylthiourea is sourced from PubChem (CID 3038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).