1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea

C15H15N3O2S — CID 970340

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15N3O2S/c1-9-5-10(2)16-14(6-9)18-15(21)17-11-3-4-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H2,16,17,18,21)
InChIKeyLLJCKRQCKSCWFV-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.24
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 970340) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID970340
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15N3O2S/c1-9-5-10(2)16-14(6-9)18-15(21)17-11-3-4-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H2,16,17,18,21)
InChIKeyLLJCKRQCKSCWFV-UHFFFAOYSA-N
XLogP3.24
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 17265962
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
N-(1,3-benzodioxol-5-yl)-2,4,6-trimethylbenzamide
CID 112759099
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
CID 53489090
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 970340) is 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is Cc1cc(C)nc(NC(=S)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is LLJCKRQCKSCWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-5-10(2)16-14(6-9)18-15(21)17-11-3-4-12-13(7-11)20-8-19-12/h3-7H,8H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 301.37 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 970340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).