1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

C15H21N5OS — CID 87009129

IUPAC1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)NCc2cccc(C)n2)s1
InChIInChI=1S/C15H21N5OS/c1-3-4-5-9-13-19-20-15(22-13)18-14(21)16-10-12-8-6-7-11(2)17-12/h6-8H,3-5,9-10H2,1-2H3,(H2,16,18,20,21)
InChIKeySTZOSRKMNRPVJB-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.30
Rot. Bonds7

About 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 87009129) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID87009129
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)NCc2cccc(C)n2)s1
InChIInChI=1S/C15H21N5OS/c1-3-4-5-9-13-19-20-15(22-13)18-14(21)16-10-12-8-6-7-11(2)17-12/h6-8H,3-5,9-10H2,1-2H3,(H2,16,18,20,21)
InChIKeySTZOSRKMNRPVJB-UHFFFAOYSA-N
XLogP3.30
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylphenyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199493
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
CID 3849762
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 111473294
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
3-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 26209843
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
N-(5-pentyl-1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide
CID 24667862
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (CID 87009129) is 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is CCCCCc1nnc(NC(=O)NCc2cccc(C)n2)s1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is STZOSRKMNRPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-3-4-5-9-13-19-20-15(22-13)18-14(21)16-10-12-8-6-7-11(2)17-12/h6-8H,3-5,9-10H2,1-2H3,(H2,16,18,20,21).
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 319.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 87009129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).