1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea

C18H17N3S — CID 23822085

IUPAC1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NCc1cccc2ccccc12
InChIInChI=1S/C18H17N3S/c22-18(20-12-14-5-4-10-19-11-14)21-13-16-8-3-7-15-6-1-2-9-17(15)16/h1-11H,12-13H2,(H2,20,21,22)
InChIKeyZZQWJHLZYVAZJN-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.40
Rot. Bonds4

About 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea

1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 23822085) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID23822085
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NCc1cccc2ccccc12
InChIInChI=1S/C18H17N3S/c22-18(20-12-14-5-4-10-19-11-14)21-13-16-8-3-7-15-6-1-2-9-17(15)16/h1-11H,12-13H2,(H2,20,21,22)
InChIKeyZZQWJHLZYVAZJN-UHFFFAOYSA-N
XLogP3.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.40
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-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
N-(benzylcarbamothioyl)-2-naphthalen-1-ylacetamide
CID 920719
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 4585614
[2-(pyridin-3-ylmethylamino)phenyl]methanol
CID 43743160
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea (CID 23822085) is 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)NCc1cccc2ccccc12.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZZQWJHLZYVAZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c22-18(20-12-14-5-4-10-19-11-14)21-13-16-8-3-7-15-6-1-2-9-17(15)16/h1-11H,12-13H2,(H2,20,21,22).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 23822085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).