4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid

C11H11BrN2O2S — CID 91687024

IUPAC4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
SMILESC=CCNC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H11BrN2O2S/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17)
InChIKeyOWPVDGVZPVYHHF-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.62
Rot. Bonds4

About 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid

4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid (PubChem CID 91687024) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
PubChem CID91687024
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
SMILESC=CCNC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H11BrN2O2S/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17)
InChIKeyOWPVDGVZPVYHHF-UHFFFAOYSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
CID 107813895
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
1-(2,5-dibromophenyl)-3-prop-2-enylurea
CID 47033525
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid (CID 91687024) is 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid is C=CCNC(=S)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid?
The InChIKey is OWPVDGVZPVYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-2-5-13-11(17)14-9-6-7(10(15)16)3-4-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid?
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid has a molecular weight of 315.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91687024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).