3-butan-2-yloxybenzenecarbothioamide

C11H15NOS — CID 43209213

IUPAC3-butan-2-yloxybenzenecarbothioamide
SMILESCCC(C)Oc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15NOS/c1-3-8(2)13-10-6-4-5-9(7-10)11(12)14/h4-8H,3H2,1-2H3,(H2,12,14)
InChIKeyKLYDPRXDVNAEQV-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.50
Rot. Bonds4

About 3-butan-2-yloxybenzenecarbothioamide

3-butan-2-yloxybenzenecarbothioamide (PubChem CID 43209213) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-butan-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name3-butan-2-yloxybenzenecarbothioamide
PubChem CID43209213
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-butan-2-yloxybenzenecarbothioamide
SMILESCCC(C)Oc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15NOS/c1-3-8(2)13-10-6-4-5-9(7-10)11(12)14/h4-8H,3H2,1-2H3,(H2,12,14)
InChIKeyKLYDPRXDVNAEQV-UHFFFAOYSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxybenzenecarboximidamide
CID 42656931
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
CID 62327209
3-butan-2-yloxy-5-methoxybenzenecarbothioamide
CID 103567251
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
3-[2-(1-ethoxypropan-2-yloxy)ethoxy]benzenecarbothioamide
CID 103488355
3-butan-2-yloxybenzenediazonium
CID 82972983
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
(3-carbamothioylphenyl) acetate
CID 97046721
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
CID 28744549
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxybenzenecarbothioamide?
The IUPAC name of 3-butan-2-yloxybenzenecarbothioamide (CID 43209213) is 3-butan-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 3-butan-2-yloxybenzenecarbothioamide?
The canonical SMILES for 3-butan-2-yloxybenzenecarbothioamide is CCC(C)Oc1cccc(C(N)=S)c1.
What is the InChIKey of 3-butan-2-yloxybenzenecarbothioamide?
The InChIKey is KLYDPRXDVNAEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-3-8(2)13-10-6-4-5-9(7-10)11(12)14/h4-8H,3H2,1-2H3,(H2,12,14).
What are the key properties of 3-butan-2-yloxybenzenecarbothioamide?
3-butan-2-yloxybenzenecarbothioamide has a molecular weight of 209.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 43209213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).