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

C12H14ClN5OS — CID 87009229

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NCc2ccc(Cl)nc2)s1
InChIInChI=1S/C12H14ClN5OS/c1-2-3-10-17-18-12(20-10)16-11(19)15-7-8-4-5-9(13)14-6-8/h4-6H,2-3,7H2,1H3,(H2,15,16,18,19)
InChIKeyOLLSOFSQPUTSJI-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.86
Rot. Bonds5

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

1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 87009229) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID87009229
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NCc2ccc(Cl)nc2)s1
InChIInChI=1S/C12H14ClN5OS/c1-2-3-10-17-18-12(20-10)16-11(19)15-7-8-4-5-9(13)14-6-8/h4-6H,2-3,7H2,1H3,(H2,15,16,18,19)
InChIKeyOLLSOFSQPUTSJI-UHFFFAOYSA-N
XLogP2.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 87009229) is 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)NCc2ccc(Cl)nc2)s1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OLLSOFSQPUTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-2-3-10-17-18-12(20-10)16-11(19)15-7-8-4-5-9(13)14-6-8/h4-6H,2-3,7H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 311.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 87009229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).