1,1-dimethyl-3-naphthalen-2-ylthiourea

C13H14N2S — CID 2306087

IUPAC1,1-dimethyl-3-naphthalen-2-ylthiourea
SMILESCN(C)C(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C13H14N2S/c1-15(2)13(16)14-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,14,16)
InChIKeyCGRFLLRDNMFKPY-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.10
Rot. Bonds1

About 1,1-dimethyl-3-naphthalen-2-ylthiourea

1,1-dimethyl-3-naphthalen-2-ylthiourea (PubChem CID 2306087) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 1,1-dimethyl-3-naphthalen-2-ylthiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-naphthalen-2-ylthiourea
PubChem CID2306087
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name1,1-dimethyl-3-naphthalen-2-ylthiourea
SMILESCN(C)C(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C13H14N2S/c1-15(2)13(16)14-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,14,16)
InChIKeyCGRFLLRDNMFKPY-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,1-dimethyl-3-naphthalen-2-ylthiourea?
The IUPAC name of 1,1-dimethyl-3-naphthalen-2-ylthiourea (CID 2306087) is 1,1-dimethyl-3-naphthalen-2-ylthiourea.
What is the SMILES notation for 1,1-dimethyl-3-naphthalen-2-ylthiourea?
The canonical SMILES for 1,1-dimethyl-3-naphthalen-2-ylthiourea is CN(C)C(=S)Nc1ccc2ccccc2c1.
What is the InChIKey of 1,1-dimethyl-3-naphthalen-2-ylthiourea?
The InChIKey is CGRFLLRDNMFKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-15(2)13(16)14-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-naphthalen-2-ylthiourea?
1,1-dimethyl-3-naphthalen-2-ylthiourea has a molecular weight of 230.34 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-naphthalen-2-ylthiourea is sourced from PubChem (CID 2306087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).