1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea

C16H19N3S — CID 3008840

IUPAC1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(C)n1)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-3-14(13-9-5-4-6-10-13)18-16(20)19-15-11-7-8-12(2)17-15/h4-11,14H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeySEKWCLLQVYUNJE-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.83
Rot. Bonds4

About 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea

1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea (PubChem CID 3008840) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
PubChem CID3008840
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(C)n1)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-3-14(13-9-5-4-6-10-13)18-16(20)19-15-11-7-8-12(2)17-15/h4-11,14H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeySEKWCLLQVYUNJE-UHFFFAOYSA-N
XLogP3.83
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.83
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-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea (CID 3008840) is 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea is CCC(NC(=S)Nc1cccc(C)n1)c1ccccc1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
The InChIKey is SEKWCLLQVYUNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-3-14(13-9-5-4-6-10-13)18-16(20)19-15-11-7-8-12(2)17-15/h4-11,14H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea?
1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea has a molecular weight of 285.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-(1-phenylpropyl)thiourea is sourced from PubChem (CID 3008840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).