4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid

C11H11BrN2O2S — CID 91686982

IUPAC4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C11H11BrN2O2S/c12-8-4-1-6(10(15)16)5-9(8)14-11(17)13-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16)(H2,13,14,17)
InChIKeyNNPSIZZZNGZYDO-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.60
Rot. Bonds3

About 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid

4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid (PubChem CID 91686982) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
PubChem CID91686982
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C11H11BrN2O2S/c12-8-4-1-6(10(15)16)5-9(8)14-11(17)13-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16)(H2,13,14,17)
InChIKeyNNPSIZZZNGZYDO-UHFFFAOYSA-N
XLogP2.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.60
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

4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
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-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
CID 104587626
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid (CID 91686982) is 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid is O=C(O)c1ccc(Br)c(NC(=S)NC2CC2)c1.
What is the InChIKey of 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid?
The InChIKey is NNPSIZZZNGZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c12-8-4-1-6(10(15)16)5-9(8)14-11(17)13-7-2-3-7/h1,4-5,7H,2-3H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid?
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid has a molecular weight of 315.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91686982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).