1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea

C17H15N3S — CID 2807327

IUPAC1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H15N3S/c21-17(19-12-13-8-10-18-11-9-13)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-11H,12H2,(H2,19,20,21)
InChIKeyZYWZTDOHMKXGOE-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.72
Rot. Bonds3

About 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea

1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 2807327) has the molecular formula C17H15N3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
PubChem CID2807327
Molecular FormulaC17H15N3S
Molecular Weight293.39 g/mol
Exact Mass293.10
IUPAC Name1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H15N3S/c21-17(19-12-13-8-10-18-11-9-13)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-11H,12H2,(H2,19,20,21)
InChIKeyZYWZTDOHMKXGOE-UHFFFAOYSA-N
XLogP3.72
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.72
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-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
N-naphthalen-1-yl-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249311
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea
CID 4829929
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
N-(pyridin-4-ylmethyl)-1-[2-(pyridin-4-ylmethylamino)naphthalen-1-yl]naphthalen-2-amine
CID 58761741
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 19686288
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea (CID 2807327) is 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccncc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is ZYWZTDOHMKXGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c21-17(19-12-13-8-10-18-11-9-13)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-11H,12H2,(H2,19,20,21).
What are the key properties of 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea?
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 293.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2807327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).