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

C13H15ClN4OS — CID 741053

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyQMLMRVCBHRTPFT-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.13
Rot. Bonds2

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea (PubChem CID 741053) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
PubChem CID741053
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClN4OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyQMLMRVCBHRTPFT-UHFFFAOYSA-N
XLogP4.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea (CID 741053) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea is CC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
The InChIKey is QMLMRVCBHRTPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H2,15,16,18,19).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea has a molecular weight of 310.81 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 741053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).