3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

C16H16BrN3O3S2 — CID 17356072

IUPAC3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H16BrN3O3S2/c1-9(2)23-12-6-5-10(8-11(12)17)14(21)18-16(24)20-19-15(22)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyKSJNPSKHAGXXEX-UHFFFAOYSA-N
MW442.36 g/mol
LogP3.25
Rot. Bonds4

About 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (PubChem CID 17356072) has the molecular formula C16H16BrN3O3S2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
PubChem CID17356072
Molecular FormulaC16H16BrN3O3S2
Molecular Weight442.36 g/mol
Exact Mass440.98
IUPAC Name3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H16BrN3O3S2/c1-9(2)23-12-6-5-10(8-11(12)17)14(21)18-16(24)20-19-15(22)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeyKSJNPSKHAGXXEX-UHFFFAOYSA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.25
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

3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324996
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 40628567
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (CID 17356072) is 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is CC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1Br.
What is the InChIKey of 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The InChIKey is KSJNPSKHAGXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3S2/c1-9(2)23-12-6-5-10(8-11(12)17)14(21)18-16(24)20-19-15(22)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide has a molecular weight of 442.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 17356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).