N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide

C13H18N2O2S — CID 17099998

IUPACN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(C)=O)c1
InChIInChI=1S/C13H18N2O2S/c1-4-8(2)10-5-6-12(17)11(7-10)15-13(18)14-9(3)16/h5-8,17H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyFGNWCLWUWCKDDD-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.74
Rot. Bonds3

About N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide

N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide (PubChem CID 17099998) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
PubChem CID17099998
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(C)=O)c1
InChIInChI=1S/C13H18N2O2S/c1-4-8(2)10-5-6-12(17)11(7-10)15-13(18)14-9(3)16/h5-8,17H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyFGNWCLWUWCKDDD-UHFFFAOYSA-N
XLogP2.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 1396065
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2904785
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884603
3,5-dibromo-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113668
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 2904906
3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 26019751
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 17099665
(E)-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17114338

Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide (CID 17099998) is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide is CCC(C)c1ccc(O)c(NC(=S)NC(C)=O)c1.
What is the InChIKey of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide?
The InChIKey is FGNWCLWUWCKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-8(2)10-5-6-12(17)11(7-10)15-13(18)14-9(3)16/h5-8,17H,4H2,1-3H3,(H2,14,15,16,18).
What are the key properties of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide?
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide has a molecular weight of 266.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 17099998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).