1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride

C11H14ClN5OS2 — CID 21289659

IUPAC1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride
SMILESCNC(=O)N(C)c1nnc(SCc2cccnc2)s1.Cl
InChIInChI=1S/C11H13N5OS2.ClH/c1-12-9(17)16(2)10-14-15-11(19-10)18-7-8-4-3-5-13-6-8;/h3-6H,7H2,1-2H3,(H,12,17);1H
InChIKeyJVZBQLRYDGITMS-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.42
Rot. Bonds4

About 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride

1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride (PubChem CID 21289659) has the molecular formula C11H14ClN5OS2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride
PubChem CID21289659
Molecular FormulaC11H14ClN5OS2
Molecular Weight331.85 g/mol
Exact Mass331.03
IUPAC Name1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride
SMILESCNC(=O)N(C)c1nnc(SCc2cccnc2)s1.Cl
InChIInChI=1S/C11H13N5OS2.ClH/c1-12-9(17)16(2)10-14-15-11(19-10)18-7-8-4-3-5-13-6-8;/h3-6H,7H2,1-2H3,(H,12,17);1H
InChIKeyJVZBQLRYDGITMS-UHFFFAOYSA-N
XLogP2.42
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029330
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35163453
N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194249
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40834154
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
2-methyl-2-(pyridin-3-ylmethylsulfanyl)butanamide
CID 139930594
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4696353
3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
CID 101228131
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
CID 115327961

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride?
The IUPAC name of 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride (CID 21289659) is 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride?
The canonical SMILES for 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride is CNC(=O)N(C)c1nnc(SCc2cccnc2)s1.Cl.
What is the InChIKey of 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride?
The InChIKey is JVZBQLRYDGITMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS2.ClH/c1-12-9(17)16(2)10-14-15-11(19-10)18-7-8-4-3-5-13-6-8;/h3-6H,7H2,1-2H3,(H,12,17);1H.
What are the key properties of 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride?
1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride is sourced from PubChem (CID 21289659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).