(3-methyl-4-piperidin-1-ylphenyl)thiourea

C13H19N3S — CID 5277343

IUPAC(3-methyl-4-piperidin-1-ylphenyl)thiourea
SMILESCc1cc(NC(N)=S)ccc1N1CCCCC1
InChIInChI=1S/C13H19N3S/c1-10-9-11(15-13(14)17)5-6-12(10)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H3,14,15,17)
InChIKeyNVYVWHZBRGWOSH-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.64
Rot. Bonds2

About (3-methyl-4-piperidin-1-ylphenyl)thiourea

(3-methyl-4-piperidin-1-ylphenyl)thiourea (PubChem CID 5277343) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (3-methyl-4-piperidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name(3-methyl-4-piperidin-1-ylphenyl)thiourea
PubChem CID5277343
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name(3-methyl-4-piperidin-1-ylphenyl)thiourea
SMILESCc1cc(NC(N)=S)ccc1N1CCCCC1
InChIInChI=1S/C13H19N3S/c1-10-9-11(15-13(14)17)5-6-12(10)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H3,14,15,17)
InChIKeyNVYVWHZBRGWOSH-UHFFFAOYSA-N
XLogP2.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-piperidin-1-ylphenyl)thiourea?
The IUPAC name of (3-methyl-4-piperidin-1-ylphenyl)thiourea (CID 5277343) is (3-methyl-4-piperidin-1-ylphenyl)thiourea.
What is the SMILES notation for (3-methyl-4-piperidin-1-ylphenyl)thiourea?
The canonical SMILES for (3-methyl-4-piperidin-1-ylphenyl)thiourea is Cc1cc(NC(N)=S)ccc1N1CCCCC1.
What is the InChIKey of (3-methyl-4-piperidin-1-ylphenyl)thiourea?
The InChIKey is NVYVWHZBRGWOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-9-11(15-13(14)17)5-6-12(10)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H3,14,15,17).
What are the key properties of (3-methyl-4-piperidin-1-ylphenyl)thiourea?
(3-methyl-4-piperidin-1-ylphenyl)thiourea has a molecular weight of 249.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-piperidin-1-ylphenyl)thiourea is sourced from PubChem (CID 5277343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).