N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide

C12H17NO2S — CID 135932827

IUPACN,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide
SMILESCCN(CC)C(=S)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)12(16)9-6-7-10(14)11(8-9)15-3/h6-8,14H,4-5H2,1-3H3
InChIKeyPHZWCFWNUOZRND-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.42
Rot. Bonds4

About N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide

N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide (PubChem CID 135932827) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide
PubChem CID135932827
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide
SMILESCCN(CC)C(=S)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)12(16)9-6-7-10(14)11(8-9)15-3/h6-8,14H,4-5H2,1-3H3
InChIKeyPHZWCFWNUOZRND-UHFFFAOYSA-N
XLogP2.42
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide?
The IUPAC name of N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide (CID 135932827) is N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide.
What is the SMILES notation for N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide?
The canonical SMILES for N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide is CCN(CC)C(=S)c1ccc(O)c(OC)c1.
What is the InChIKey of N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide?
The InChIKey is PHZWCFWNUOZRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-13(5-2)12(16)9-6-7-10(14)11(8-9)15-3/h6-8,14H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide?
N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide has a molecular weight of 239.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-hydroxy-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 135932827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).