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

C14H16ClN5OS — CID 22509953

IUPAC1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(N3CCCC3)s2)cc1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-4-5-10(8-11(9)15)16-12(21)17-13-18-19-14(22-13)20-6-2-3-7-20/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18,21)
InChIKeyZQQIXZIEYGZOPL-UHFFFAOYSA-N
MW337.84 g/mol
LogP3.74
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 22509953) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID22509953
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(N3CCCC3)s2)cc1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-4-5-10(8-11(9)15)16-12(21)17-13-18-19-14(22-13)20-6-2-3-7-20/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18,21)
InChIKeyZQQIXZIEYGZOPL-UHFFFAOYSA-N
XLogP3.74
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(3-chloro-4-methylphenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3458608
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
CID 22509940
1-(4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 20885174
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506
1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
N-(3-chloro-4-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225803
1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510750
1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 58430784
1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510736
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea (CID 22509953) is 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2nnc(N3CCCC3)s2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is ZQQIXZIEYGZOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-9-4-5-10(8-11(9)15)16-12(21)17-13-18-19-14(22-13)20-6-2-3-7-20/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,18,21).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 337.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 22509953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).