1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea

C18H19N5OS — CID 39733189

IUPAC1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea
SMILESCc1ccc(Cc2nnc(NC(=O)NCCc3cccnc3)s2)cc1
InChIInChI=1S/C18H19N5OS/c1-13-4-6-14(7-5-13)11-16-22-23-18(25-16)21-17(24)20-10-8-15-3-2-9-19-12-15/h2-7,9,12H,8,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyHBUASCNZCGRYML-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.20
Rot. Bonds6

About 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea

1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea (PubChem CID 39733189) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea
PubChem CID39733189
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea
SMILESCc1ccc(Cc2nnc(NC(=O)NCCc3cccnc3)s2)cc1
InChIInChI=1S/C18H19N5OS/c1-13-4-6-14(7-5-13)11-16-22-23-18(25-16)21-17(24)20-10-8-15-3-2-9-19-12-15/h2-7,9,12H,8,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyHBUASCNZCGRYML-UHFFFAOYSA-N
XLogP3.20
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
CID 46989161
1-(2-pyridin-3-ylethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3720168
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 45489482
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 30898408
1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 39782327
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
3-(4-methylphenyl)sulfonyl-N-(2-pyridin-3-ylethyl)propanamide
CID 86930314
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631372

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea (CID 39733189) is 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea is Cc1ccc(Cc2nnc(NC(=O)NCCc3cccnc3)s2)cc1.
What is the InChIKey of 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is HBUASCNZCGRYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-13-4-6-14(7-5-13)11-16-22-23-18(25-16)21-17(24)20-10-8-15-3-2-9-19-12-15/h2-7,9,12H,8,10-11H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea?
1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 353.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 39733189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).