(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid

C15H13BrClN3O2S — CID 100570925

IUPAC(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13BrClN3O2S/c16-10-3-6-13(18-8-10)20-15(23)19-12(7-14(21)22)9-1-4-11(17)5-2-9/h1-6,8,12H,7H2,(H,21,22)(H2,18,19,20,23)/t12-/m1/s1
InChIKeyKJEHYQKWWYTGPA-GFCCVEGCSA-N
MW414.71 g/mol
LogP4.00
Rot. Bonds5

About (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid

(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 100570925) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
PubChem CID100570925
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC Name(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13BrClN3O2S/c16-10-3-6-13(18-8-10)20-15(23)19-12(7-14(21)22)9-1-4-11(17)5-2-9/h1-6,8,12H,7H2,(H,21,22)(H2,18,19,20,23)/t12-/m1/s1
InChIKeyKJEHYQKWWYTGPA-GFCCVEGCSA-N
XLogP4.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
N-(5-bromo-2-pyridinyl)-2,2-bis(4-chlorophenyl)acetamide
CID 66848488
3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 133203261
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345680
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 1325893
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
N-(5-bromo-2-pyridinyl)-4-propan-2-ylbenzamide
CID 60522017
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 25250371
N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
CID 1346272
3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138511

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid (CID 100570925) is (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid is O=C(O)C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is KJEHYQKWWYTGPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c16-10-3-6-13(18-8-10)20-15(23)19-12(7-14(21)22)9-1-4-11(17)5-2-9/h1-6,8,12H,7H2,(H,21,22)(H2,18,19,20,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid?
(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 414.71 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 100570925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).