1-propyl-3-pyridin-2-ylthiourea

C9H13N3S — CID 3056821

IUPAC1-propyl-3-pyridin-2-ylthiourea
SMILESCCCNC(=S)Nc1ccccn1
InChIInChI=1S/C9H13N3S/c1-2-6-11-9(13)12-8-5-3-4-7-10-8/h3-5,7H,2,6H2,1H3,(H2,10,11,12,13)
InChIKeyCWMVLADAULRAOY-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.78
Rot. Bonds3

About 1-propyl-3-pyridin-2-ylthiourea

1-propyl-3-pyridin-2-ylthiourea (PubChem CID 3056821) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-propyl-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-propyl-3-pyridin-2-ylthiourea
PubChem CID3056821
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-propyl-3-pyridin-2-ylthiourea
SMILESCCCNC(=S)Nc1ccccn1
InChIInChI=1S/C9H13N3S/c1-2-6-11-9(13)12-8-5-3-4-7-10-8/h3-5,7H,2,6H2,1H3,(H2,10,11,12,13)
InChIKeyCWMVLADAULRAOY-UHFFFAOYSA-N
XLogP1.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-pyridin-2-ylthiourea?
The IUPAC name of 1-propyl-3-pyridin-2-ylthiourea (CID 3056821) is 1-propyl-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-propyl-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-propyl-3-pyridin-2-ylthiourea is CCCNC(=S)Nc1ccccn1.
What is the InChIKey of 1-propyl-3-pyridin-2-ylthiourea?
The InChIKey is CWMVLADAULRAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-6-11-9(13)12-8-5-3-4-7-10-8/h3-5,7H,2,6H2,1H3,(H2,10,11,12,13).
What are the key properties of 1-propyl-3-pyridin-2-ylthiourea?
1-propyl-3-pyridin-2-ylthiourea has a molecular weight of 195.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-pyridin-2-ylthiourea is sourced from PubChem (CID 3056821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).