propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

C17H16BrN3O3S — CID 1207590

IUPACpropan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-10(2)24-16(23)11-3-5-14(6-4-11)20-17(25)21-15(22)12-7-13(18)9-19-8-12/h3-10H,1-2H3,(H2,20,21,22,25)
InChIKeyHWIHVLRRZGTMMI-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.54
Rot. Bonds4

About propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (PubChem CID 1207590) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
PubChem CID1207590
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Namepropan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-10(2)24-16(23)11-3-5-14(6-4-11)20-17(25)21-15(22)12-7-13(18)9-19-8-12/h3-10H,1-2H3,(H2,20,21,22,25)
InChIKeyHWIHVLRRZGTMMI-UHFFFAOYSA-N
XLogP3.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
ethyl 4-({N-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-beta-alanyl}amino)benzoate
CID 24793720
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
4-[3-(Pyridine-3-carbonyl)-thioureido]-benzoic acid
CID 845476
Ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
Nampt activator-1
CID 969968
Methyl 4-(pyridine-3-carbonylamino)benzoate
CID 766048
Ethyl 4-(3-(pyridin-3-ylmethyl)ureido)benzoate
CID 6470978
Ethyl 4-(pyridin-4-ylmethylcarbamothioylamino)benzoate
CID 2807303
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (CID 1207590) is propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The InChIKey is HWIHVLRRZGTMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-10(2)24-16(23)11-3-5-14(6-4-11)20-17(25)21-15(22)12-7-13(18)9-19-8-12/h3-10H,1-2H3,(H2,20,21,22,25).
What are the key properties of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate has a molecular weight of 422.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1207590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).