N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide

C13H19NOS — CID 11368391

IUPACN-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
SMILESCOC[C@@H](NC(=S)c1ccccc1)C(C)C
InChIInChI=1S/C13H19NOS/c1-10(2)12(9-15-3)14-13(16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,14,16)/t12-/m1/s1
InChIKeyRJJVPSOVQAEASR-GFCCVEGCSA-N
MW237.37 g/mol
LogP2.62
Rot. Bonds5

About N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide

N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide (PubChem CID 11368391) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
PubChem CID11368391
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
SMILESCOC[C@@H](NC(=S)c1ccccc1)C(C)C
InChIInChI=1S/C13H19NOS/c1-10(2)12(9-15-3)14-13(16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,14,16)/t12-/m1/s1
InChIKeyRJJVPSOVQAEASR-GFCCVEGCSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.62
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 N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide?
The IUPAC name of N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide (CID 11368391) is N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide.
What is the SMILES notation for N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide?
The canonical SMILES for N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide is COC[C@@H](NC(=S)c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide?
The InChIKey is RJJVPSOVQAEASR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)12(9-15-3)14-13(16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,14,16)/t12-/m1/s1.
What are the key properties of N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide?
N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide is sourced from PubChem (CID 11368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).