1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea

C18H17N3S — CID 971924

IUPAC1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
SMILESCc1cc(C)nc(NC(=S)Nc2cccc3ccccc23)c1
InChIInChI=1S/C18H17N3S/c1-12-10-13(2)19-17(11-12)21-18(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyFOEOPBNDOUXJNZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.66
Rot. Bonds2

About 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea

1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea (PubChem CID 971924) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
PubChem CID971924
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
SMILESCc1cc(C)nc(NC(=S)Nc2cccc3ccccc23)c1
InChIInChI=1S/C18H17N3S/c1-12-10-13(2)19-17(11-12)21-18(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyFOEOPBNDOUXJNZ-UHFFFAOYSA-N
XLogP4.66
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 19686288
1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea
CID 17380362
1-naphthalen-1-yl-3-(2,3,5,6-tetrafluorophenyl)thiourea
CID 17298792
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
CID 4772973
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
N-(4,6-dimethyl-2-pyridinyl)-1-benzofuran-2-carbothioamide
CID 10564850
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea (CID 971924) is 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea is Cc1cc(C)nc(NC(=S)Nc2cccc3ccccc23)c1.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The InChIKey is FOEOPBNDOUXJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-12-10-13(2)19-17(11-12)21-18(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea?
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea has a molecular weight of 307.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 971924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).