4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid

C11H13BrN2O2S — CID 91687022

IUPAC4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(C)NC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-6(2)13-11(17)14-9-5-7(10(15)16)3-4-8(9)12/h3-6H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXQDYNDYWHQTOIL-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.84
Rot. Bonds3

About 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid

4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid (PubChem CID 91687022) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
PubChem CID91687022
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(C)NC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-6(2)13-11(17)14-9-5-7(10(15)16)3-4-8(9)12/h3-6H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXQDYNDYWHQTOIL-UHFFFAOYSA-N
XLogP2.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)-3-propan-2-ylthiourea
CID 115579454
1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
CID 103750581
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
CID 91687024
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
CID 107813419
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid (CID 91687022) is 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid is CC(C)NC(=S)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid?
The InChIKey is XQDYNDYWHQTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-6(2)13-11(17)14-9-5-7(10(15)16)3-4-8(9)12/h3-6H,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid?
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid has a molecular weight of 317.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91687022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).