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

C13H14ClN5OS — CID 22509963

IUPAC1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C13H14ClN5OS/c14-9-3-5-10(6-4-9)15-11(20)16-12-17-18-13(21-12)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,15,16,17,20)
InChIKeyBRYYSGFMDRCYBG-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.44
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 22509963) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID22509963
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C13H14ClN5OS/c14-9-3-5-10(6-4-9)15-11(20)16-12-17-18-13(21-12)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,15,16,17,20)
InChIKeyBRYYSGFMDRCYBG-UHFFFAOYSA-N
XLogP3.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 20885174
1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509953
1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
CID 22509940
1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 58430784
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
ethyl 1-[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
CID 20886395
1-(3-chloro-4-methylphenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3458608
1-(2-ethoxyphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510522
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (CID 22509963) is 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(Cl)cc1)Nc1nnc(N2CCCC2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BRYYSGFMDRCYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c14-9-3-5-10(6-4-9)15-11(20)16-12-17-18-13(21-12)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,15,16,17,20).
What are the key properties of 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 323.81 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 22509963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).