1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea

C19H24N2S — CID 71392566

IUPAC1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
SMILESCC(C)=CCCCCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C19H24N2S/c1-15(2)9-4-3-7-14-20-19(22)21-18-13-8-11-16-10-5-6-12-17(16)18/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,20,21,22)
InChIKeyIINJZOIZUFHQNG-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.26
Rot. Bonds6

About 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea

1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea (PubChem CID 71392566) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
PubChem CID71392566
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
SMILESCC(C)=CCCCCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C19H24N2S/c1-15(2)9-4-3-7-14-20-19(22)21-18-13-8-11-16-10-5-6-12-17(16)18/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,20,21,22)
InChIKeyIINJZOIZUFHQNG-UHFFFAOYSA-N
XLogP5.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea (CID 71392566) is 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea is CC(C)=CCCCCNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea?
The InChIKey is IINJZOIZUFHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-15(2)9-4-3-7-14-20-19(22)21-18-13-8-11-16-10-5-6-12-17(16)18/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea?
1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea has a molecular weight of 312.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 71392566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).