1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea

C16H14N2S2 — CID 970583

IUPAC1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C16H14N2S2/c19-16(17-11-13-7-4-10-20-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H2,17,18,19)
InChIKeyGPIGWSZGKHIJPT-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.39
Rot. Bonds3

About 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea

1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 970583) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea
PubChem CID970583
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C16H14N2S2/c19-16(17-11-13-7-4-10-20-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H2,17,18,19)
InChIKeyGPIGWSZGKHIJPT-UHFFFAOYSA-N
XLogP4.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea (CID 970583) is 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is GPIGWSZGKHIJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c19-16(17-11-13-7-4-10-20-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H2,17,18,19).
What are the key properties of 1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea?
1-naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 298.44 g/mol, XLogP of 4.39, 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-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 970583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).