4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

C17H19N3O3S2 — CID 40628567

IUPAC4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-3-11(2)23-13-8-6-12(7-9-13)15(21)18-17(24)20-19-16(22)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,22)(H2,18,20,21,24)/t11-/m1/s1
InChIKeyPASAJGIOZMADGD-LLVKDONJSA-N
MW377.49 g/mol
LogP2.87
Rot. Bonds5

About 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (PubChem CID 40628567) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
PubChem CID40628567
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-3-11(2)23-13-8-6-12(7-9-13)15(21)18-17(24)20-19-16(22)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,22)(H2,18,20,21,24)/t11-/m1/s1
InChIKeyPASAJGIOZMADGD-LLVKDONJSA-N
XLogP2.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(2R)-butan-2-yl]oxybenzoyl]thiophene-2-carbohydrazide
CID 959986
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
4-phenylmethoxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3322125
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (CID 40628567) is 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is CC[C@@H](C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The InChIKey is PASAJGIOZMADGD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-3-11(2)23-13-8-6-12(7-9-13)15(21)18-17(24)20-19-16(22)14-5-4-10-25-14/h4-11H,3H2,1-2H3,(H,19,22)(H2,18,20,21,24)/t11-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide has a molecular weight of 377.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 40628567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).