2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate

C14H19NO2S2 — CID 82177858

IUPAC2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
SMILESCC(C)COC(=O)CSCc1cccc(C(N)=S)c1
InChIInChI=1S/C14H19NO2S2/c1-10(2)7-17-13(16)9-19-8-11-4-3-5-12(6-11)14(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)
InChIKeyHEGBSUNMGZLILQ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.75
Rot. Bonds7

About 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate

2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate (PubChem CID 82177858) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
PubChem CID82177858
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
SMILESCC(C)COC(=O)CSCc1cccc(C(N)=S)c1
InChIInChI=1S/C14H19NO2S2/c1-10(2)7-17-13(16)9-19-8-11-4-3-5-12(6-11)14(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18)
InChIKeyHEGBSUNMGZLILQ-UHFFFAOYSA-N
XLogP2.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate?
The IUPAC name of 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate (CID 82177858) is 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate is CC(C)COC(=O)CSCc1cccc(C(N)=S)c1.
What is the InChIKey of 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate?
The InChIKey is HEGBSUNMGZLILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-10(2)7-17-13(16)9-19-8-11-4-3-5-12(6-11)14(15)18/h3-6,10H,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate?
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate has a molecular weight of 297.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 82177858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).