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

C16H18N2O2S2 — CID 2893531

IUPACN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H18N2O2S2/c1-3-10(2)11-6-7-13(19)12(9-11)17-16(21)18-15(20)14-5-4-8-22-14/h4-10,19H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyUTQSIXMUPXYHHE-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.09
Rot. Bonds4

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

N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 2893531) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID2893531
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H18N2O2S2/c1-3-10(2)11-6-7-13(19)12(9-11)17-16(21)18-15(20)14-5-4-8-22-14/h4-10,19H,3H2,1-2H3,(H2,17,18,20,21)
InChIKeyUTQSIXMUPXYHHE-UHFFFAOYSA-N
XLogP4.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide (CID 2893531) is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide is CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is UTQSIXMUPXYHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-10(2)11-6-7-13(19)12(9-11)17-16(21)18-15(20)14-5-4-8-22-14/h4-10,19H,3H2,1-2H3,(H2,17,18,20,21).
What are the key properties of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 334.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2893531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).