1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea

C13H15ClN4OS — CID 4267802

IUPAC1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
SMILESCCCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4OS/c1-2-3-4-11-17-18-13(20-11)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,2-4H2,1H3,(H2,15,16,18,19)
InChIKeyQMHGYJXNPPROST-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.18
Rot. Bonds5

About 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea

1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea (PubChem CID 4267802) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
PubChem CID4267802
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
SMILESCCCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4OS/c1-2-3-4-11-17-18-13(20-11)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,2-4H2,1H3,(H2,15,16,18,19)
InChIKeyQMHGYJXNPPROST-UHFFFAOYSA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea (CID 4267802) is 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea is CCCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The InChIKey is QMHGYJXNPPROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-2-3-4-11-17-18-13(20-11)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,2-4H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea has a molecular weight of 310.81 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 4267802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).