4-(3-methylbutoxy)naphthalene-1-carbothioamide

C16H19NOS — CID 3924269

IUPAC4-(3-methylbutoxy)naphthalene-1-carbothioamide
SMILESCC(C)CCOc1ccc(C(N)=S)c2ccccc12
InChIInChI=1S/C16H19NOS/c1-11(2)9-10-18-15-8-7-14(16(17)19)12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H2,17,19)
InChIKeyVDOJCAAXLUZANV-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.90
Rot. Bonds5

About 4-(3-methylbutoxy)naphthalene-1-carbothioamide

4-(3-methylbutoxy)naphthalene-1-carbothioamide (PubChem CID 3924269) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(3-methylbutoxy)naphthalene-1-carbothioamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)naphthalene-1-carbothioamide
PubChem CID3924269
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-(3-methylbutoxy)naphthalene-1-carbothioamide
SMILESCC(C)CCOc1ccc(C(N)=S)c2ccccc12
InChIInChI=1S/C16H19NOS/c1-11(2)9-10-18-15-8-7-14(16(17)19)12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H2,17,19)
InChIKeyVDOJCAAXLUZANV-UHFFFAOYSA-N
XLogP3.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 4-(3-methylbutoxy)naphthalene-1-carbothioamide?
The IUPAC name of 4-(3-methylbutoxy)naphthalene-1-carbothioamide (CID 3924269) is 4-(3-methylbutoxy)naphthalene-1-carbothioamide.
What is the SMILES notation for 4-(3-methylbutoxy)naphthalene-1-carbothioamide?
The canonical SMILES for 4-(3-methylbutoxy)naphthalene-1-carbothioamide is CC(C)CCOc1ccc(C(N)=S)c2ccccc12.
What is the InChIKey of 4-(3-methylbutoxy)naphthalene-1-carbothioamide?
The InChIKey is VDOJCAAXLUZANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11(2)9-10-18-15-8-7-14(16(17)19)12-5-3-4-6-13(12)15/h3-8,11H,9-10H2,1-2H3,(H2,17,19).
What are the key properties of 4-(3-methylbutoxy)naphthalene-1-carbothioamide?
4-(3-methylbutoxy)naphthalene-1-carbothioamide has a molecular weight of 273.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)naphthalene-1-carbothioamide is sourced from PubChem (CID 3924269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).